CID 18434540

Methyl 3-chloro-2-sulfamoylbenzoate

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
COC(=O)C1=C(C(=CC=C1)Cl)S(=O)(=O)N
InChI
InChI=1S/C8H8ClNO4S/c1-14-8(11)5-3-2-4-6(9)7(5)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
InChIKey
RLUYMCWGOHRIRZ-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

248.98625 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99353 146.9
[M+Na]+ 271.97547 156.7
[M-H]- 247.97897 151.1
[M+NH4]+ 267.02007 165.1
[M+K]+ 287.94941 153.0
[M+H-H2O]+ 231.98351 142.5
[M+HCOO]- 293.98445 161.1
[M+CH3COO]- 308.00010 188.7
[M+Na-2H]- 269.96092 149.9
[M]+ 248.98570 151.9
[M]- 248.98680 151.9
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

patents stripe