CID 17497753

2-[(1-carbamoylethyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C10H11NO3S
SMILES
CC(C(=O)N)SC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H11NO3S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H2,11,12)(H,13,14)
InChIKey
INPZSIQXDTVYPY-UHFFFAOYSA-N
Compound name
2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.04596 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.05324 148.2
[M+Na]+ 248.03518 157.1
[M+NH4]+ 243.07978 154.8
[M+K]+ 264.00912 151.8
[M-H]- 224.03868 148.6
[M+Na-2H]- 246.02063 151.7
[M]+ 225.04541 149.7
[M]- 225.04651 149.7
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.