CID 89847

22808-73-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

274
Patents

215.02522 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.2
[M+Na]+ 238.014438 150.6
[M-H]- 214.017944 146.0
[M+NH4]+ 233.059043 160.6
[M+K]+ 253.988378 148.5
[M+H-H2O]+ 198.022480 136.4
[M+HCOO]- 260.023421 160.9
[M+CH3COO]- 274.039071 183.7
[M+Na-2H]- 235.999886 146.1
[M]+ 215.02467142 144.8
[M]- 215.02576858 144.8
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