CID 16074336

916151-05-8

Structural Information

Molecular Formula

C₉H₅Cl₂F₂N₃

SMILES

C1=C(C=C(C=C1Cl)Cl)N2C=C(N=N2)C(F)F

InChI

InChI=1S/C9H5Cl2F2N3/c10-5-1-6(11)3-7(2-5)16-4-8(9(12)13)14-15-16/h1-4,9H

InChIKey

YKXJXMLAUHDKPW-UHFFFAOYSA-N

Compound name

1-(3,5-dichlorophenyl)-4-(difluoromethyl)triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 262.98285 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]+	263.99013	146.7
[M+Na]+	285.97207	158.8
[M-H]-	261.97557	146.6
[M+NH4]+	281.01667	162.5
[M+K]+	301.94601	152.5
[M+H-H2O]+	245.98011	136.9
[M+HCOO]-	307.98105	156.4
[M+CH3COO]-	321.99670	158.6
[M+Na-2H]-	283.95752	149.0
[M]+	262.98230	147.6
[M]-	262.98340	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe