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

0
Patents

211.03032 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 143.2
[M+Na]+ 234.01954 150.1
[M-H]- 210.02304 145.8
[M+NH4]+ 229.06414 161.3
[M+K]+ 249.99348 147.3
[M+H-H2O]+ 194.02758 137.2
[M+HCOO]- 256.02852 160.8
[M+CH3COO]- 270.04417 184.0
[M+Na-2H]- 232.00499 145.2
[M]+ 211.02977 144.5
[M]- 211.03087 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

No patent data available for this compound.