CID 62061227

856905-32-3

Structural Information

Molecular Formula

C₅H₄F₃N₃O₂

SMILES

C1=C(N=NN1CC(F)(F)F)C(=O)O

InChI

InChI=1S/C5H4F3N3O2/c6-5(7,8)2-11-1-3(4(12)13)9-10-11/h1H,2H2,(H,12,13)

InChIKey

ZONMHTNINSNEGZ-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 195.02556 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]+	196.03284	133.6
[M+Na]+	218.01478	143.6
[M-H]-	194.01828	128.7
[M+NH4]+	213.05938	150.0
[M+K]+	233.98872	141.7
[M+H-H2O]+	178.02282	124.3
[M+HCOO]-	240.02376	149.6
[M+CH3COO]-	254.03941	178.0
[M+Na-2H]-	216.00023	138.1
[M]+	195.02501	130.2
[M]-	195.02611	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe