CID 3066642

Brn 6650834

Structural Information

Molecular Formula

C₁₃H₉ClN₄

SMILES

C1=CC(=CN=C1)C2=CN=NN2C3=CC=C(C=C3)Cl

InChI

InChI=1S/C13H9ClN4/c14-11-3-5-12(6-4-11)18-13(9-16-17-18)10-2-1-7-15-8-10/h1-9H

InChIKey

VWVOOTWFRFMDJT-UHFFFAOYSA-N

Compound name

3-[3-(4-chlorophenyl)triazol-4-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 256.05157 Da
Monoisotopic Mass: 2.6
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]+	257.05885	154.9
[M+Na]+	279.04079	165.8
[M-H]-	255.04429	159.4
[M+NH4]+	274.08539	168.5
[M+K]+	295.01473	159.0
[M+H-H2O]+	239.04883	143.9
[M+HCOO]-	301.04977	171.3
[M+CH3COO]-	315.06542	166.8
[M+Na-2H]-	277.02624	160.8
[M]+	256.05102	156.4
[M]-	256.05212	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe