CID 22929841

4,5-diethoxy-3-fluorophthalonitrile

Structural Information

Molecular Formula

C₁₂H₁₁FN₂O₂

SMILES

CCOC1=C(C(=C(C(=C1)C#N)C#N)F)OCC

InChI

InChI=1S/C12H11FN2O2/c1-3-16-10-5-8(6-14)9(7-15)11(13)12(10)17-4-2/h5H,3-4H2,1-2H3

InChIKey

QUKCZYZZKGEXNQ-UHFFFAOYSA-N

Compound name

4,5-diethoxy-3-fluorobenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 234.08046 Da
Monoisotopic Mass: 2.1
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]+	235.087736	152.6
[M+Na]+	257.069678	163.3
[M-H]-	233.073184	155.6
[M+NH4]+	252.114283	164.8
[M+K]+	273.043618	160.5
[M+H-H2O]+	217.077720	137.3
[M+HCOO]-	279.078661	165.2
[M+CH3COO]-	293.094311	222.5
[M+Na-2H]-	255.055126	154.0
[M]+	234.07991142	147.1
[M]-	234.08100858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe