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
3
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]+ 260.02233 153.0
[M+Na]+ 282.00427 160.4
[M+NH4]+ 277.04887 157.1
[M+K]+ 297.97821 157.3
[M-H]- 258.00777 150.5
[M+Na-2H]- 279.98972 155.3
[M]+ 259.01450 153.2
[M]- 259.01560 153.2
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.