CID 24768606

1135243-19-4

Structural Information

Molecular Formula
C18H20N6O3S2
SMILES
C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
InChI
InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
InChIKey
WXDHQWPQLKGANZ-UHFFFAOYSA-N
Compound name
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

140
Patents

432.10382 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11110 195.0
[M+Na]+ 455.09304 202.9
[M-H]- 431.09654 198.8
[M+NH4]+ 450.13764 200.9
[M+K]+ 471.06698 195.7
[M+H-H2O]+ 415.10108 186.3
[M+HCOO]- 477.10202 200.7
[M+CH3COO]- 491.11767 202.1
[M+Na-2H]- 453.07849 198.1
[M]+ 432.10327 196.6
[M]- 432.10437 196.6
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