CID 4062071

35354-86-0

Structural Information

Molecular Formula

C₁₁H₁₁NO₄

SMILES

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

InChI

InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)

InChIKey

QINYBRXZAIWZBM-UHFFFAOYSA-N

Compound name

2-(3-oxobutanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 611
Patents: 221.0688 Da
Monoisotopic Mass: 1.7
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]+	222.076076	146.6
[M+Na]+	244.058018	152.6
[M-H]-	220.061524	148.9
[M+NH4]+	239.102623	163.5
[M+K]+	260.031958	151.2
[M+H-H2O]+	204.066060	140.3
[M+HCOO]-	266.067001	168.5
[M+CH3COO]-	280.082651	188.5
[M+Na-2H]-	242.043466	149.1
[M]+	221.06825142	146.6
[M]-	221.06934858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe