CID 50948

5-pentyloxy-2-sulfamoylbenzoic acid methyl ester

Structural Information

Molecular Formula
C13H19NO5S
SMILES
CCCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC
InChI
InChI=1S/C13H19NO5S/c1-3-4-5-8-19-10-6-7-12(20(14,16)17)11(9-10)13(15)18-2/h6-7,9H,3-5,8H2,1-2H3,(H2,14,16,17)
InChIKey
ZBVIDDAHIBKCLB-UHFFFAOYSA-N
Compound name
methyl 5-pentoxy-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10568 166.9
[M+Na]+ 324.08762 173.6
[M-H]- 300.09112 169.9
[M+NH4]+ 319.13222 181.9
[M+K]+ 340.06156 171.0
[M+H-H2O]+ 284.09566 160.0
[M+HCOO]- 346.09660 184.1
[M+CH3COO]- 360.11225 202.2
[M+Na-2H]- 322.07307 168.0
[M]+ 301.09785 173.1
[M]- 301.09895 173.1
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.