CID 12485804

101724-84-9

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC(C)(C)C(=O)NC1=CC=CC=C1C(=O)O

InChI

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

InChIKey

PGCLHEDGEGINOE-UHFFFAOYSA-N

Compound name

2-(2,2-dimethylpropanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 221.1052 Da
Monoisotopic Mass: 3.3
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]+	222.11248	149.0
[M+Na]+	244.09442	155.3
[M-H]-	220.09792	151.5
[M+NH4]+	239.13902	166.5
[M+K]+	260.06836	153.7
[M+H-H2O]+	204.10246	143.5
[M+HCOO]-	266.10340	169.7
[M+CH3COO]-	280.11905	188.9
[M+Na-2H]-	242.07987	153.1
[M]+	221.10465	148.8
[M]-	221.10575	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe