CID 108837

Ethyl 3-sulfamoylbenzoate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CCOC(=O)C1=CC(=CC=C1)S(=O)(=O)N
InChI
InChI=1S/C9H11NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)
InChIKey
BKFKPPZXMYZMDJ-UHFFFAOYSA-N
Compound name
ethyl 3-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

229.04088 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 146.7
[M+Na]+ 252.030098 154.7
[M-H]- 228.033604 150.3
[M+NH4]+ 247.074703 164.6
[M+K]+ 268.004038 152.3
[M+H-H2O]+ 212.038140 140.7
[M+HCOO]- 274.039081 165.1
[M+CH3COO]- 288.054731 186.7
[M+Na-2H]- 250.015546 150.1
[M]+ 229.04033142 149.7
[M]- 229.04142858 149.7
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