CID 65392961

1-[(4-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

Structural Information

Molecular Formula
C13H12FNO
SMILES
C1CC(=O)C(C1)(CC2=CC=C(C=C2)F)C#N
InChI
InChI=1S/C13H12FNO/c14-11-5-3-10(4-6-11)8-13(9-15)7-1-2-12(13)16/h3-6H,1-2,7-8H2
InChIKey
DESPVLOOVFWUNZ-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.09029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.097566 147.6
[M+Na]+ 240.079508 158.6
[M-H]- 216.083014 152.3
[M+NH4]+ 235.124113 167.7
[M+K]+ 256.053448 152.2
[M+H-H2O]+ 200.087550 134.6
[M+HCOO]- 262.088491 166.3
[M+CH3COO]- 276.104141 198.1
[M+Na-2H]- 238.064956 150.7
[M]+ 217.08974142 140.2
[M]- 217.09083858 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.