CID 139594819

Paamso3h

Structural Information

Molecular Formula
C9H9NO6S
SMILES
C1=CC=C(C(=C1)C(=O)NCS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO6S/c11-8(10-5-17(14,15)16)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKey
DVHCEOYNRXRUCL-UHFFFAOYSA-N
Compound name
2-(sulfomethylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

259.01505 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.022326 151.3
[M+Na]+ 282.004268 157.7
[M-H]- 258.007774 152.3
[M+NH4]+ 277.048873 166.1
[M+K]+ 297.978208 155.1
[M+H-H2O]+ 242.012310 145.3
[M+HCOO]- 304.013251 166.7
[M+CH3COO]- 318.028901 187.1
[M+Na-2H]- 279.989716 154.3
[M]+ 259.01450142 153.0
[M]- 259.01559858 153.0
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.