CID 11817053

Methyl 4-(sulfamoylmethyl)benzoate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
COC(=O)C1=CC=C(C=C1)CS(=O)(=O)N
InChI
InChI=1S/C9H11NO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
InChIKey
UUHYOFJXOUVLGG-UHFFFAOYSA-N
Compound name
methyl 4-(sulfamoylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

229.04088 Da
Monoisotopic Mass

0.8
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

No literature data available for this compound.

Patent stripe

patents stripe