CID 22600922

40964-54-3

Structural Information

Molecular Formula

C₃H₂F₃N₃

SMILES

C1=NNN=C1C(F)(F)F

InChI

InChI=1S/C3H2F3N3/c4-3(5,6)2-1-7-9-8-2/h1H,(H,7,8,9)

InChIKey

DIBFBUQGVMZWTM-UHFFFAOYSA-N

Compound name

4-(trifluoromethyl)-2H-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 307
Patents: 137.02008 Da
Monoisotopic Mass: 0.5
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]+	138.02736	119.8
[M+Na]+	160.00930	129.9
[M-H]-	136.01280	114.6
[M+NH4]+	155.05390	138.5
[M+K]+	175.98324	127.8
[M+H-H2O]+	120.01734	110.6
[M+HCOO]-	182.01828	136.8
[M+CH3COO]-	196.03393	167.0
[M+Na-2H]-	157.99475	127.1
[M]+	137.01953	113.8
[M]-	137.02063	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe