CID 49990

N-(3-((mercaptoacetyl)amino)benzoyl)glycine sodium salt hydrate

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

5
Patents

268.0518 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 158.9
[M+Na]+ 291.04102 166.0
[M+NH4]+ 286.08562 164.0
[M+K]+ 307.01496 161.2
[M-H]- 267.04452 158.7
[M+Na-2H]- 289.02647 161.7
[M]+ 268.05125 159.7
[M]- 268.05235 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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