CID 19359182

6183-01-3

Structural Information

Molecular Formula
C12H13NO4S
SMILES
CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H13NO4S/c1-8(11(16)13-7-10(14)15)18-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)
InChIKey
CVAYIPQJWPRFDT-UHFFFAOYSA-N
Compound name
2-(2-benzoylsulfanylpropanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

267.05652 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.063796 159.9
[M+Na]+ 290.045738 164.0
[M-H]- 266.049244 161.5
[M+NH4]+ 285.090343 175.0
[M+K]+ 306.019678 161.7
[M+H-H2O]+ 250.053780 153.1
[M+HCOO]- 312.054721 174.8
[M+CH3COO]- 326.070371 194.3
[M+Na-2H]- 288.031186 158.9
[M]+ 267.05597142 161.2
[M]- 267.05706858 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe