CID 15956702

Chembl207746

Structural Information

Molecular Formula
C20H22N6O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N)C)C
InChI
InChI=1S/C20H22N6O2S/c1-11-7-13(3)18(14(4)8-11)26-20(23-24-25-26)29-10-17(27)22-16-6-5-15(19(21)28)9-12(16)2/h5-9H,10H2,1-4H3,(H2,21,28)(H,22,27)
InChIKey
UPWFEMHWYOJHSZ-UHFFFAOYSA-N
Compound name
3-methyl-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1525 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15978 199.5
[M+Na]+ 433.14172 208.4
[M-H]- 409.14522 205.3
[M+NH4]+ 428.18632 206.7
[M+K]+ 449.11566 201.6
[M+H-H2O]+ 393.14976 189.4
[M+HCOO]- 455.15070 213.9
[M+CH3COO]- 469.16635 230.4
[M+Na-2H]- 431.12717 195.9
[M]+ 410.15195 203.4
[M]- 410.15305 203.4
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.