CID 138394774

Dtxsid20921869

Structural Information

Molecular Formula
C10H11NO5S
SMILES
CS(=O)(=O)CNC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H11NO5S/c1-17(15,16)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
NJSYHTQSBLBUIQ-UHFFFAOYSA-N
Compound name
2-(methylsulfonylmethylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

257.0358 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04308 152.7
[M+Na]+ 280.02502 159.4
[M-H]- 256.02852 155.1
[M+NH4]+ 275.06962 168.6
[M+K]+ 295.99896 156.9
[M+H-H2O]+ 240.03306 146.6
[M+HCOO]- 302.03400 169.2
[M+CH3COO]- 316.04965 190.2
[M+Na-2H]- 278.01047 155.4
[M]+ 257.03525 155.2
[M]- 257.03635 155.2
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.