CID 11640879

Chembl208057

Structural Information

Molecular Formula
C19H22N6O3S2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)C
InChI
InChI=1S/C19H22N6O3S2/c1-11-7-13(3)18(14(4)8-11)25-19(22-23-24-25)29-10-17(26)21-16-6-5-15(9-12(16)2)30(20,27)28/h5-9H,10H2,1-4H3,(H,21,26)(H2,20,27,28)
InChIKey
NZCOTRJLQYBXMH-UHFFFAOYSA-N
Compound name
N-(2-methyl-4-sulfamoylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.11948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12676 204.9
[M+Na]+ 469.10870 214.7
[M-H]- 445.11220 210.4
[M+NH4]+ 464.15330 211.1
[M+K]+ 485.08264 206.6
[M+H-H2O]+ 429.11674 196.4
[M+HCOO]- 491.11768 214.1
[M+CH3COO]- 505.13333 232.4
[M+Na-2H]- 467.09415 203.1
[M]+ 446.11893 209.7
[M]- 446.12003 209.7
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

No patent data available for this compound.