CID 122715

Pentafluorophenyl pyrazinoate

Structural Information

Molecular Formula

C₁₁H₃F₅N₂O₂

SMILES

C1=CN=C(C=N1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C11H3F5N2O2/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)4-3-17-1-2-18-4/h1-3H

InChIKey

BCDQGCKSLSEGMQ-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl) pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 290.01147 Da
Monoisotopic Mass: 1.9
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]+	291.01875	155.0
[M+Na]+	313.00069	167.8
[M-H]-	289.00419	153.9
[M+NH4]+	308.04529	168.2
[M+K]+	328.97463	162.7
[M+H-H2O]+	273.00873	142.2
[M+HCOO]-	335.00967	171.7
[M+CH3COO]-	349.02532	201.5
[M+Na-2H]-	310.98614	156.8
[M]+	290.01092	151.7
[M]-	290.01202	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe