CID 161267

4-carboxyphenylglycylaminoacetonitrile

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₃

SMILES

C1=CC(=CC=C1C(=O)O)NCC(=O)NCC#N

InChI

InChI=1S/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)

InChIKey

ILTWRLHXJMWZHP-UHFFFAOYSA-N

Compound name

4-[[2-(cyanomethylamino)-2-oxoethyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5
Patents: 233.08005 Da
Monoisotopic Mass: 0.6
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]+	234.08733	155.5
[M+Na]+	256.06927	162.5
[M-H]-	232.07277	157.0
[M+NH4]+	251.11387	169.7
[M+K]+	272.04321	160.1
[M+H-H2O]+	216.07731	142.1
[M+HCOO]-	278.07825	175.0
[M+CH3COO]-	292.09390	203.9
[M+Na-2H]-	254.05472	158.6
[M]+	233.07950	149.2
[M]-	233.08060	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe