CID 11567615

Acetamide, n-8-quinolinyl-2-[[1-(2,4,6-trimethylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C21H20N6OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC4=C3N=CC=C4)C
InChI
InChI=1S/C21H20N6OS/c1-13-10-14(2)20(15(3)11-13)27-21(24-25-26-27)29-12-18(28)23-17-8-4-6-16-7-5-9-22-19(16)17/h4-11H,12H2,1-3H3,(H,23,28)
InChIKey
BIQCRYUXZGWNNW-UHFFFAOYSA-N
Compound name
N-quinolin-8-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.14194 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14922 197.6
[M+Na]+ 427.13116 209.0
[M-H]- 403.13466 203.3
[M+NH4]+ 422.17576 205.2
[M+K]+ 443.10510 200.5
[M+H-H2O]+ 387.13920 186.8
[M+HCOO]- 449.14014 211.7
[M+CH3COO]- 463.15579 206.7
[M+Na-2H]- 425.11661 199.0
[M]+ 404.14139 203.5
[M]- 404.14249 203.5
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.