CID 50949

5-isobutoxy-2-sulfamoylbenzoic acid methyl ester

Structural Information

Molecular Formula
C12H17NO5S
SMILES
CC(C)COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC
InChI
InChI=1S/C12H17NO5S/c1-8(2)7-18-9-4-5-11(19(13,15)16)10(6-9)12(14)17-3/h4-6,8H,7H2,1-3H3,(H2,13,15,16)
InChIKey
IUSXEUQBVFGGRQ-UHFFFAOYSA-N
Compound name
methyl 5-(2-methylpropoxy)-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08273 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.090006 162.1
[M+Na]+ 310.071948 169.0
[M-H]- 286.075454 165.4
[M+NH4]+ 305.116553 177.6
[M+K]+ 326.045888 167.2
[M+H-H2O]+ 270.079990 155.6
[M+HCOO]- 332.080931 178.6
[M+CH3COO]- 346.096581 200.1
[M+Na-2H]- 308.057396 162.7
[M]+ 287.08218142 167.4
[M]- 287.08327858 167.4
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.