CID 17937780

393509-80-3

Structural Information

Molecular Formula
C10H14N2O6S2
SMILES
COC(=O)C1=C(C=C(C=C1)CNS(=O)(=O)C)S(=O)(=O)N
InChI
InChI=1S/C10H14N2O6S2/c1-18-10(13)8-4-3-7(6-12-19(2,14)15)5-9(8)20(11,16)17/h3-5,12H,6H2,1-2H3,(H2,11,16,17)
InChIKey
PKRVNZBYNHOGDO-UHFFFAOYSA-N
Compound name
methyl 4-(methanesulfonamidomethyl)-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

58
Patents

322.02933 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03661 168.0
[M+Na]+ 345.01855 174.5
[M-H]- 321.02205 170.3
[M+NH4]+ 340.06315 181.1
[M+K]+ 360.99249 170.3
[M+H-H2O]+ 305.02659 161.0
[M+HCOO]- 367.02753 179.9
[M+CH3COO]- 381.04318 204.1
[M+Na-2H]- 343.00400 171.2
[M]+ 322.02878 171.9
[M]- 322.02988 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.