CID 121591347

1613150-00-7

Structural Information

Molecular Formula

C₇H₄F₃N₃O

SMILES

C1=CN2C(=NNC2=O)C=C1C(F)(F)F

InChI

InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-13-5(3-4)11-12-6(13)14/h1-3H,(H,12,14)

InChIKey

IUTDVBUPXJXUFW-UHFFFAOYSA-N

Compound name

7-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 203.03064 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]+	204.03792	135.4
[M+Na]+	226.01986	148.4
[M-H]-	202.02336	132.1
[M+NH4]+	221.06446	153.1
[M+K]+	241.99380	143.8
[M+H-H2O]+	186.02790	126.2
[M+HCOO]-	248.02884	152.8
[M+CH3COO]-	262.04449	179.5
[M+Na-2H]-	224.00531	143.1
[M]+	203.03009	132.9
[M]-	203.03119	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe