CID 133643

81265-32-9

Structural Information

Molecular Formula

C₆H₅F₃N₂O₂

SMILES

C1=CN(C=N1)C(=O)OCC(F)(F)F

InChI

InChI=1S/C6H5F3N2O2/c7-6(8,9)3-13-5(12)11-2-1-10-4-11/h1-2,4H,3H2

InChIKey

VHSLGTPKFRBITL-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl imidazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 194.03032 Da
Monoisotopic Mass: 1.2
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]+	195.037596	133.9
[M+Na]+	217.019538	143.2
[M-H]-	193.023044	131.3
[M+NH4]+	212.064143	152.4
[M+K]+	232.993478	142.2
[M+H-H2O]+	177.027580	124.8
[M+HCOO]-	239.028521	152.5
[M+CH3COO]-	253.044171	178.3
[M+Na-2H]-	215.004986	139.1
[M]+	194.02977142	131.7
[M]-	194.03086858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe