CID 50950

5-isopentyloxy-2-sulfamoylbenzoic acid methyl ester

Structural Information

Molecular Formula
C13H19NO5S
SMILES
CC(C)CCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC
InChI
InChI=1S/C13H19NO5S/c1-9(2)6-7-19-10-4-5-12(20(14,16)17)11(8-10)13(15)18-3/h4-5,8-9H,6-7H2,1-3H3,(H2,14,16,17)
InChIKey
FHVNYUHDARYVDK-UHFFFAOYSA-N
Compound name
methyl 5-(3-methylbutoxy)-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10568 167.9
[M+Na]+ 324.08762 176.1
[M+NH4]+ 319.13222 172.7
[M+K]+ 340.06156 171.4
[M-H]- 300.09112 166.9
[M+Na-2H]- 322.07307 170.2
[M]+ 301.09785 168.9
[M]- 301.09895 168.9
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

No patent data available for this compound.