CID 5275220

2-[1-[2-chloro-4-(3-methylbut-2-enyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-chlorophenyl)acetamide

Structural Information

Molecular Formula
C20H19Cl2N5OS
SMILES
CC(=CCC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3Cl)Cl)C
InChI
InChI=1S/C20H19Cl2N5OS/c1-13(2)7-8-14-9-10-18(16(22)11-14)27-20(24-25-26-27)29-12-19(28)23-17-6-4-3-5-15(17)21/h3-7,9-11H,8,12H2,1-2H3,(H,23,28)
InChIKey
IGCMHKOJTXPMDY-UHFFFAOYSA-N
Compound name
2-[1-[2-chloro-4-(3-methylbut-2-enyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.06873 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.07601 201.2
[M+Na]+ 470.05795 210.2
[M-H]- 446.06145 205.7
[M+NH4]+ 465.10255 208.6
[M+K]+ 486.03189 201.4
[M+H-H2O]+ 430.06599 191.1
[M+HCOO]- 492.06693 205.3
[M+CH3COO]- 506.08258 208.9
[M+Na-2H]- 468.04340 197.8
[M]+ 447.06818 207.4
[M]- 447.06928 207.4
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.