CID 16074343

916151-12-7

Structural Information

Molecular Formula

C₉H₆ClF₂N₃

SMILES

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

InChI

InChI=1S/C9H6ClF2N3/c10-6-2-1-3-7(4-6)15-5-8(9(11)12)13-14-15/h1-5,9H

InChIKey

CBPBTETZOYKCNX-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-4-(difluoromethyl)triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 229.02184 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]+	230.02912	141.7
[M+Na]+	252.01106	152.8
[M-H]-	228.01456	142.1
[M+NH4]+	247.05566	158.2
[M+K]+	267.98500	147.6
[M+H-H2O]+	212.01910	131.5
[M+HCOO]-	274.02004	156.6
[M+CH3COO]-	288.03569	154.1
[M+Na-2H]-	249.99651	145.5
[M]+	229.02129	141.3
[M]-	229.02239	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe