CID 3009159

[5-(2-benzoimidazol-1-yl-ethyl)-2h-[1,2,4]triazol-3-yl]-(4-chloro-phenyl)-amine

Structural Information

Molecular Formula
C17H15ClN6
SMILES
C1=CC=C2C(=C1)N=CN2CCC3=NC(=NN3)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H15ClN6/c18-12-5-7-13(8-6-12)20-17-21-16(22-23-17)9-10-24-11-19-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2,(H2,20,21,22,23)
InChIKey
UEUZGMZLIFFCSR-UHFFFAOYSA-N
Compound name
5-[2-(benzimidazol-1-yl)ethyl]-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.10468 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11196 175.5
[M+Na]+ 361.09390 186.2
[M-H]- 337.09740 179.4
[M+NH4]+ 356.13850 186.5
[M+K]+ 377.06784 177.5
[M+H-H2O]+ 321.10194 163.9
[M+HCOO]- 383.10288 190.9
[M+CH3COO]- 397.11853 185.5
[M+Na-2H]- 359.07935 179.6
[M]+ 338.10413 178.1
[M]- 338.10523 178.1
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.