CID 95664

N-benzoylaspartic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₅

SMILES

C1=CC=C(C=C1)C(=O)NC(CC(=O)O)C(=O)O

InChI

InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)

InChIKey

DJLTZJGULPLVOA-UHFFFAOYSA-N

Compound name

2-benzamidobutanedioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 155
Patents: 237.06372 Da
Monoisotopic Mass: 0.3
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]+	238.07100	150.3
[M+Na]+	260.05294	154.6
[M-H]-	236.05644	150.9
[M+NH4]+	255.09754	165.4
[M+K]+	276.02688	153.5
[M+H-H2O]+	220.06098	143.9
[M+HCOO]-	282.06192	169.9
[M+CH3COO]-	296.07757	188.1
[M+Na-2H]-	258.03839	151.9
[M]+	237.06317	148.8
[M]-	237.06427	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe