Metabolite acetaldehyde

Name

acetaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GO1N1ZPR3B

CAS number

Not Available

Weight

Average: 44.0526
Monoisotopic: 44.02621475

Chemical Formula

C₂H₄O

InChI Key

IKHGUXGNUITLKF-UHFFFAOYSA-N

InChI

InChI=1S/C2H4O/c1-2-3/h2H,1H3

IUPAC Name

acetaldehyde

SMILES

CC=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9000000000-69e31ccd415894a68912
Mass Spectrum (Electron Ionization)	MS	splash10-002f-9000000000-65d53ef91644a0bacd6c
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-0002-9000000000-f1274d4b6066776ca898
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-001l-9000000000-c1e37abbf2ad6054dc10
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-000t-9000000000-2289ead4f7210282cd87
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-0b326b697347480b8936
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-452a5f79625d3401d495
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-33880a5af325196757ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-9d3c0e1e660c250f45fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-9d3c0e1e660c250f45fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-5aa4fc5e628bfa9d97d6
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	113.81731	predicted	DeepCCS 1.0 (2019)
[M+H]+	115.67481	predicted	DeepCCS 1.0 (2019)
[M+Na]+	123.109146	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties