CID 16778139

2-(n-methylpropanamido)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CCC(=O)N(C)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H13NO3/c1-3-10(13)12(2)9-7-5-4-6-8(9)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)

InChIKey

YOZGYUWJZYROAE-UHFFFAOYSA-N

Compound name

2-[methyl(propanoyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 207.08954 Da
Monoisotopic Mass: 1.3
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]+	208.09682	145.3
[M+Na]+	230.07876	155.6
[M+NH4]+	225.12336	152.1
[M+K]+	246.05270	151.5
[M-H]-	206.08226	146.3
[M+Na-2H]-	228.06421	150.3
[M]+	207.08899	146.7
[M]-	207.09009	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe