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]+ 302.105676 166.9
[M+Na]+ 324.087618 173.6
[M-H]- 300.091124 169.9
[M+NH4]+ 319.132223 181.9
[M+K]+ 340.061558 171.0
[M+H-H2O]+ 284.095660 160.0
[M+HCOO]- 346.096601 184.1
[M+CH3COO]- 360.112251 202.2
[M+Na-2H]- 322.073066 168.0
[M]+ 301.09785142 173.1
[M]- 301.09894858 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.