Metabolite 4-aminobenzoyl-(beta)-alanine

Name

4-aminobenzoyl-(beta)-alanine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AB85LJQ945

CAS number

Not Available

Weight

Average: 208.2139
Monoisotopic: 208.08479226

Chemical Formula

C₁₀H₁₂N₂O₃

InChI Key

VHAXWROFYVPXMZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)

IUPAC Name

3-[(4-aminophenyl)formamido]propanoic acid

SMILES

NC1=CC=C(C=C1)C(=O)NCCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dl-6900000000-91dca0a13dcf6f531ecf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-455fa6fe445b43ce2c09
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0960000000-161c5f823d8e5e77720d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1900000000-cadfb70d973f165133d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-752740bf4ff619c52888
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r6-9500000000-c886cc6d432d1e2afa2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-4592f6afc321b80ceae5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.2554719	predicted	DarkChem Lite v0.1.0
[M-H]-	157.1618719	predicted	DarkChem Lite v0.1.0
[M-H]-	142.82439	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.4866719	predicted	DarkChem Lite v0.1.0
[M+H]+	158.4285719	predicted	DarkChem Lite v0.1.0
[M+H]+	145.61942	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.7291719	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.3654719	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.71983	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties