CID 10136173

611207-11-5

Structural Information

Molecular Formula
C20H20Cl3N3
SMILES
CCCCCCC1=NN(C(=N1)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3
InChIKey
USJFDADYVUDVAX-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

7
Patents

407.0723 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07958 194.9
[M+Na]+ 430.06152 205.1
[M-H]- 406.06502 198.1
[M+NH4]+ 425.10612 205.0
[M+K]+ 446.03546 195.8
[M+H-H2O]+ 390.06956 183.8
[M+HCOO]- 452.07050 199.2
[M+CH3COO]- 466.08615 203.2
[M+Na-2H]- 428.04697 192.7
[M]+ 407.07175 200.4
[M]- 407.07285 200.4
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

patents stripe