CID 22123563

1-(difluoromethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₃H₃F₂N₃

SMILES

C1=NN(C=N1)C(F)F

InChI

InChI=1S/C3H3F2N3/c4-3(5)8-2-6-1-7-8/h1-3H

InChIKey

USILYQYHSFLAST-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 119.0295 Da
Monoisotopic Mass: 0.9
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]+	120.03678	115.9
[M+Na]+	142.01872	125.5
[M-H]-	118.02222	113.1
[M+NH4]+	137.06332	135.8
[M+K]+	157.99266	124.9
[M+H-H2O]+	102.02676	106.7
[M+HCOO]-	164.02770	136.0
[M+CH3COO]-	178.04335	168.1
[M+Na-2H]-	140.00417	122.5
[M]+	119.02895	113.0
[M]-	119.03005	113.0

Literature stripe

literature stripe

Patent stripe

patents stripe