CID 122709

2,2,2-trifluoroethyl pyrazinoate

Structural Information

Molecular Formula

C₇H₅F₃N₂O₂

SMILES

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

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)4-14-6(13)5-3-11-1-2-12-5/h1-3H,4H2

InChIKey

ULSGTKAIZYJJHM-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 206.03032 Da
Monoisotopic Mass: 1.0
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]+	207.037596	137.4
[M+Na]+	229.019538	146.3
[M-H]-	205.023044	134.5
[M+NH4]+	224.064143	153.4
[M+K]+	244.993478	144.6
[M+H-H2O]+	189.027580	127.7
[M+HCOO]-	251.028521	154.9
[M+CH3COO]-	265.044171	181.9
[M+Na-2H]-	227.004986	144.5
[M]+	206.02977142	134.9
[M]-	206.03086858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe