CID 159651

Carboxytolbutamide

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16N2O5S/c1-2-3-8-13-12(17)14-20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKey
GCMVATDSSHTCOS-UHFFFAOYSA-N
Compound name
4-(butylcarbamoylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

12
Patents

300.078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.3
[M+Na]+ 323.06722 170.2
[M-H]- 299.07072 167.1
[M+NH4]+ 318.11182 179.0
[M+K]+ 339.04116 167.2
[M+H-H2O]+ 283.07526 158.3
[M+HCOO]- 345.07620 182.0
[M+CH3COO]- 359.09185 200.8
[M+Na-2H]- 321.05267 167.7
[M]+ 300.07745 167.6
[M]- 300.07855 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe