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 154.1
[M-H]- 224.03868 150.0
[M+NH4]+ 243.07978 165.2
[M+K]+ 264.00912 151.4
[M+H-H2O]+ 208.04322 142.0
[M+HCOO]- 270.04416 163.7
[M+CH3COO]- 284.05981 188.0
[M+Na-2H]- 246.02063 147.5
[M]+ 225.04541 148.3
[M]- 225.04651 148.3
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.