CID 332279

Nsc328478

Structural Information

Molecular Formula
C9H9NO3S
SMILES
C1=CC=C(C(=C1)NC(=O)CC(=O)O)S
InChI
InChI=1S/C9H9NO3S/c11-8(5-9(12)13)10-6-3-1-2-4-7(6)14/h1-4,14H,5H2,(H,10,11)(H,12,13)
InChIKey
XTQKNTNIQHIHBF-UHFFFAOYSA-N
Compound name
3-oxo-3-(2-sulfanylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.03032 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 143.2
[M+Na]+ 234.019538 150.1
[M-H]- 210.023044 145.8
[M+NH4]+ 229.064143 161.3
[M+K]+ 249.993478 147.3
[M+H-H2O]+ 194.027580 137.2
[M+HCOO]- 256.028521 160.8
[M+CH3COO]- 270.044171 184.0
[M+Na-2H]- 232.004986 145.2
[M]+ 211.02977142 144.5
[M]- 211.03086858 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe