CID 5505

Tolbutamide

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKey
JLRGJRBPOGGCBT-UHFFFAOYSA-N
Compound name
1-butyl-3-(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6076
References

63721
Patents

270.10382 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11110 160.5
[M+Na]+ 293.09304 166.4
[M-H]- 269.09654 163.9
[M+NH4]+ 288.13764 176.7
[M+K]+ 309.06698 163.1
[M+H-H2O]+ 253.10108 153.5
[M+HCOO]- 315.10202 179.2
[M+CH3COO]- 329.11767 198.7
[M+Na-2H]- 291.07849 163.8
[M]+ 270.10327 163.2
[M]- 270.10437 163.2
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