CID 2384526

Sodium 3-[(4-methylphenyl)amino]propanoate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC=C(C=C1)NCCC(=O)O

InChI

InChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)

InChIKey

RPXQLBYEQLJBTB-UHFFFAOYSA-N

Compound name

3-(4-methylanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 179.09464 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	180.10192	138.3
[M+Na]+	202.08386	144.9
[M-H]-	178.08736	140.6
[M+NH4]+	197.12846	157.4
[M+K]+	218.05780	142.7
[M+H-H2O]+	162.09190	132.4
[M+HCOO]-	224.09284	161.7
[M+CH3COO]-	238.10849	181.7
[M+Na-2H]-	200.06931	143.8
[M]+	179.09409	137.8
[M]-	179.09519	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe