CID 15956047

Chembl379722

Structural Information

Molecular Formula
C18H19ClN6O3S2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl)C
InChI
InChI=1S/C18H19ClN6O3S2/c1-10-6-11(2)17(12(3)7-10)25-18(22-23-24-25)29-9-16(26)21-15-5-4-13(8-14(15)19)30(20,27)28/h4-8H,9H2,1-3H3,(H,21,26)(H2,20,27,28)
InChIKey
UBXXFDJETHMQAG-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-sulfamoylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

466.06485 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07213 206.2
[M+Na]+ 489.05407 216.6
[M-H]- 465.05757 211.9
[M+NH4]+ 484.09867 212.4
[M+K]+ 505.02801 208.0
[M+H-H2O]+ 449.06211 198.2
[M+HCOO]- 511.06305 211.1
[M+CH3COO]- 525.07870 232.9
[M+Na-2H]- 487.03952 204.5
[M]+ 466.06430 212.5
[M]- 466.06540 212.5
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