CID 21834552

179064-61-0

Structural Information

Molecular Formula

C₁₃H₁₂FNO

SMILES

C1CC(CCC1=O)(C#N)C2=CC=CC=C2F

InChI

InChI=1S/C13H12FNO/c14-12-4-2-1-3-11(12)13(9-15)7-5-10(16)6-8-13/h1-4H,5-8H2

InChIKey

SLIRWSUQYAHPHU-UHFFFAOYSA-N

Compound name

1-(2-fluorophenyl)-4-oxocyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 217.09029 Da
Monoisotopic Mass: 1.7
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]+	218.09757	147.4
[M+Na]+	240.07951	157.6
[M-H]-	216.08301	152.0
[M+NH4]+	235.12411	165.8
[M+K]+	256.05345	151.4
[M+H-H2O]+	200.08755	134.2
[M+HCOO]-	262.08849	164.2
[M+CH3COO]-	276.10414	198.5
[M+Na-2H]-	238.06496	151.8
[M]+	217.08974	138.1
[M]-	217.09084	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe