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]+ 218.09757 147.6
[M+Na]+ 240.07951 158.6
[M-H]- 216.08301 152.3
[M+NH4]+ 235.12411 167.7
[M+K]+ 256.05345 152.2
[M+H-H2O]+ 200.08755 134.6
[M+HCOO]- 262.08849 166.3
[M+CH3COO]- 276.10414 198.1
[M+Na-2H]- 238.06496 150.7
[M]+ 217.08974 140.2
[M]- 217.09084 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.