CID 462920

2-[(4-sulfamoylphenyl)carbamoyl]benzenesulfinic acid

Structural Information

Molecular Formula
C13H12N2O5S2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)S(=O)O
InChI
InChI=1S/C13H12N2O5S2/c14-22(19,20)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)21(17)18/h1-8H,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKey
NDESYCYZVCBHED-UHFFFAOYSA-N
Compound name
2-[(4-sulfamoylphenyl)carbamoyl]benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.01877 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02605 172.2
[M+Na]+ 363.00799 178.2
[M-H]- 339.01149 176.4
[M+NH4]+ 358.05259 183.8
[M+K]+ 378.98193 172.5
[M+H-H2O]+ 323.01603 164.7
[M+HCOO]- 385.01697 183.6
[M+CH3COO]- 399.03262 205.8
[M+Na-2H]- 360.99344 174.4
[M]+ 340.01822 172.6
[M]- 340.01932 172.6
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.