CID 139597069

Dtxsid601028449

Structural Information

Molecular Formula
C10H11NO3S
SMILES
CSCNC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H11NO3S/c1-15-6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey
SGWJVILJVBVQPU-UHFFFAOYSA-N
Compound name
2-(methylsulfanylmethylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

225.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.053236 147.7
[M+Na]+ 248.035178 154.1
[M-H]- 224.038684 150.0
[M+NH4]+ 243.079783 165.2
[M+K]+ 264.009118 151.1
[M+H-H2O]+ 208.043220 141.5
[M+HCOO]- 270.044161 165.0
[M+CH3COO]- 284.059811 187.0
[M+Na-2H]- 246.020626 149.2
[M]+ 225.04541142 149.3
[M]- 225.04650858 149.3
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

No patent data available for this compound.