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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.