CID 546440

3-(2,2-dimethylpropanamido)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)

InChIKey

HGYDTYONFLKGIQ-UHFFFAOYSA-N

Compound name

3-(2,2-dimethylpropanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16
Patents: 221.1052 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]+	222.112476	149.0
[M+Na]+	244.094418	155.3
[M-H]-	220.097924	151.5
[M+NH4]+	239.139023	166.5
[M+K]+	260.068358	153.7
[M+H-H2O]+	204.102460	143.5
[M+HCOO]-	266.103401	169.7
[M+CH3COO]-	280.119051	188.9
[M+Na-2H]-	242.079866	153.1
[M]+	221.10465142	148.8
[M]-	221.10574858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe