CID 108836

Methyl 3-sulfamoylbenzoate

Structural Information

Molecular Formula
C8H9NO4S
SMILES
COC(=O)C1=CC(=CC=C1)S(=O)(=O)N
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey
BUYUOBGADRKVAP-UHFFFAOYSA-N
Compound name
methyl 3-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

177
Patents

215.02522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 143.9
[M+Na]+ 238.01444 153.6
[M+NH4]+ 233.05904 150.3
[M+K]+ 253.98838 148.5
[M-H]- 214.01794 143.9
[M+Na-2H]- 235.99989 148.4
[M]+ 215.02467 145.4
[M]- 215.02577 145.4
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