CID 22494947

393509-79-0

Structural Information

Molecular Formula
C10H12ClNO6S2
SMILES
COC(=O)C1=C(C=C(C=C1)CNS(=O)(=O)C)S(=O)(=O)Cl
InChI
InChI=1S/C10H12ClNO6S2/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
InChIKey
NPMBYJAYDLKLCX-UHFFFAOYSA-N
Compound name
methyl 2-chlorosulfonyl-4-(methanesulfonamidomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

340.97946 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.98674 168.5
[M+Na]+ 363.96868 176.7
[M-H]- 339.97218 172.4
[M+NH4]+ 359.01328 182.8
[M+K]+ 379.94262 171.7
[M+H-H2O]+ 323.97672 163.5
[M+HCOO]- 385.97766 176.2
[M+CH3COO]- 399.99331 203.0
[M+Na-2H]- 361.95413 171.9
[M]+ 340.97891 176.4
[M]- 340.98001 176.4
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

patents stripe