CID 11640218

N-(2-chloro-4-cyano-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C19H17ClN6OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#N)Cl)C
InChI
InChI=1S/C19H17ClN6OS/c1-11-6-12(2)18(13(3)7-11)26-19(23-24-25-26)28-10-17(27)22-16-5-4-14(9-21)8-15(16)20/h4-8H,10H2,1-3H3,(H,22,27)
InChIKey
SOMDCGAGWMXOBN-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-cyanophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0873 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09458 198.1
[M+Na]+ 435.07652 209.9
[M-H]- 411.08002 201.4
[M+NH4]+ 430.12112 205.2
[M+K]+ 451.05046 201.9
[M+H-H2O]+ 395.08456 181.1
[M+HCOO]- 457.08550 204.8
[M+CH3COO]- 471.10115 205.2
[M+Na-2H]- 433.06197 194.7
[M]+ 412.08675 198.3
[M]- 412.08785 198.3
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.