CID 239184

2-(butyrylamino)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CCCC(=O)NC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H13NO3/c1-2-5-10(13)12-9-7-4-3-6-8(9)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,12,13)(H,14,15)

InChIKey

DTHMYEZSBFMJEA-UHFFFAOYSA-N

Compound name

2-(butanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 62
Patents: 207.08954 Da
Monoisotopic Mass: 2.7
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	145.1
[M+Na]+	230.078758	151.3
[M-H]-	206.082264	147.4
[M+NH4]+	225.123363	162.9
[M+K]+	246.052698	149.3
[M+H-H2O]+	190.086800	138.9
[M+HCOO]-	252.087741	167.6
[M+CH3COO]-	266.103391	186.2
[M+Na-2H]-	228.064206	148.8
[M]+	207.08899142	145.0
[M]-	207.09008858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe