CID 39869857

3-chloro-4,5-bis(2-methylphenyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃

SMILES

CC1=CC=CC=C1C2=NN=C(N2C3=CC=CC=C3C)Cl

InChI

InChI=1S/C16H14ClN3/c1-11-7-3-5-9-13(11)15-18-19-16(17)20(15)14-10-6-4-8-12(14)2/h3-10H,1-2H3

InChIKey

OHCMNSBOSKYQLY-UHFFFAOYSA-N

Compound name

3-chloro-4,5-bis(2-methylphenyl)-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.08762 Da
Monoisotopic Mass: 4.4
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]+	284.094896	165.0
[M+Na]+	306.076838	176.5
[M-H]-	282.080344	171.3
[M+NH4]+	301.121443	179.6
[M+K]+	322.050778	169.2
[M+H-H2O]+	266.084880	154.9
[M+HCOO]-	328.085821	181.9
[M+CH3COO]-	342.101471	177.1
[M+Na-2H]-	304.062286	167.8
[M]+	283.08707142	167.9
[M]-	283.08816858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.