CID 69386294

1267127-86-5

Structural Information

Molecular Formula

C₅H₃F₃N₄

SMILES

CN1C(=C(N=N1)C#N)C(F)(F)F

InChI

InChI=1S/C5H3F3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3

InChIKey

CKBFWUNNLNJAIO-UHFFFAOYSA-N

Compound name

1-methyl-5-(trifluoromethyl)triazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.03098 Da
Monoisotopic Mass: 0.7
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]+	177.03826	123.8
[M+Na]+	199.02020	135.3
[M-H]-	175.02370	119.6
[M+NH4]+	194.06480	139.6
[M+K]+	214.99414	133.9
[M+H-H2O]+	159.02824	107.3
[M+HCOO]-	221.02918	138.2
[M+CH3COO]-	235.04483	191.5
[M+Na-2H]-	197.00565	129.0
[M]+	176.03043	115.8
[M]-	176.03153	115.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe