CID 1759

4-sulfonamide-[4-(thiomethylaminobutane)]benzamide

Structural Information

Molecular Formula
C12H19N3O3S2
SMILES
C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N
InChI
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKey
XLYYIFIRODREFK-UHFFFAOYSA-N
Compound name
4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

317.0868 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09408 169.1
[M+Na]+ 340.07602 173.4
[M-H]- 316.07952 170.6
[M+NH4]+ 335.12062 182.3
[M+K]+ 356.04996 167.6
[M+H-H2O]+ 300.08406 161.1
[M+HCOO]- 362.08500 181.9
[M+CH3COO]- 376.10065 208.4
[M+Na-2H]- 338.06147 170.8
[M]+ 317.08625 170.3
[M]- 317.08735 170.3
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