CID 14489354

1-methyl-4-(trifluoromethyl)-1h-1,2,3-triazole

Structural Information

Molecular Formula

C₄H₄F₃N₃

SMILES

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

InChI

InChI=1S/C4H4F3N3/c1-10-2-3(8-9-10)4(5,6)7/h2H,1H3

InChIKey

OJDHLBJSZSGEER-UHFFFAOYSA-N

Compound name

1-methyl-4-(trifluoromethyl)triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 151.03574 Da
Monoisotopic Mass: 0.6
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]+	152.04302	123.7
[M+Na]+	174.02496	134.7
[M-H]-	150.02846	120.1
[M+NH4]+	169.06956	142.9
[M+K]+	189.99890	133.3
[M+H-H2O]+	134.03300	114.4
[M+HCOO]-	196.03394	141.9
[M+CH3COO]-	210.04959	173.8
[M+Na-2H]-	172.01041	130.2
[M]+	151.03519	120.3
[M]-	151.03629	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe