Metabolite Carbon dioxide

Name

Carbon dioxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 44.0095
Monoisotopic: 43.989829244

Chemical Formula

CO₂

InChI Key

CURLTUGMZLYLDI-UHFFFAOYSA-N

InChI

InChI=1S/CO2/c2-1-3

IUPAC Name

methanedione

SMILES

O=C=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9000000000-9afc44eaa1fe34c4f458
GC-MS Spectrum - EI-B	GC-MS	splash10-0006-9000000000-ffb540455919d1e43969
Mass Spectrum (Electron Ionization)	MS	splash10-0006-9000000000-e1cf88df1066f206d01f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	113.18719	predicted	DeepCCS 1.0 (2019)
[M-H]-	113.18719	predicted	DeepCCS 1.0 (2019)
[M+H]+	114.99412	predicted	DeepCCS 1.0 (2019)
[M+H]+	114.99412	predicted	DeepCCS 1.0 (2019)
[M+Na]+	122.227005	predicted	DeepCCS 1.0 (2019)
[M+Na]+	122.227005	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties