CID 49990

67881-46-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

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

InChI

InChI=1S/C11H12N2O4S/c14-9(6-18)13-8-3-1-2-7(4-8)11(17)12-5-10(15)16/h1-4,18H,5-6H2,(H,12,17)(H,13,14)(H,15,16)

InChIKey

RHBAQSBIDUVBHN-UHFFFAOYSA-N

Compound name

2-[[3-[(2-sulfanylacetyl)amino]benzoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 268.0518 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]+	269.059076	158.4
[M+Na]+	291.041018	163.1
[M-H]-	267.044524	160.3
[M+NH4]+	286.085623	173.4
[M+K]+	307.014958	160.4
[M+H-H2O]+	251.049060	151.2
[M+HCOO]-	313.050001	175.5
[M+CH3COO]-	327.065651	196.8
[M+Na-2H]-	289.026466	158.9
[M]+	268.05125142	159.5
[M]-	268.05234858	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe