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]+	208.096816	144.5
[M+Na]+	230.078758	150.9
[M-H]-	206.082264	148.3
[M+NH4]+	225.123363	163.0
[M+K]+	246.052698	150.4
[M+H-H2O]+	190.086800	138.3
[M+HCOO]-	252.087741	167.6
[M+CH3COO]-	266.103391	189.7
[M+Na-2H]-	228.064206	147.6
[M]+	207.08899142	145.7
[M]-	207.09008858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe