CID 162144

55643-87-3

Structural Information

Molecular Formula

C₁₃H₁₁ClN₄

SMILES

C1C(N(N=N1)C2=CC=C(C=C2)Cl)C3=CC=NC=C3

InChI

InChI=1S/C13H11ClN4/c14-11-1-3-12(4-2-11)18-13(9-16-17-18)10-5-7-15-8-6-10/h1-8,13H,9H2

InChIKey

VVRREURVTJNTQQ-UHFFFAOYSA-N

Compound name

4-[3-(4-chlorophenyl)-4,5-dihydrotriazol-4-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 2
Patents: 258.06723 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.07451	156.5
[M+Na]+	281.05645	166.2
[M-H]-	257.05995	160.6
[M+NH4]+	276.10105	169.9
[M+K]+	297.03039	159.8
[M+H-H2O]+	241.06449	145.3
[M+HCOO]-	303.06543	171.4
[M+CH3COO]-	317.08108	167.8
[M+Na-2H]-	279.04190	161.3
[M]+	258.06668	156.5
[M]-	258.06778	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe