CID 91805

56326-98-8

Structural Information

Molecular Formula
C13H12FNO
SMILES
C1CC(CCC1=O)(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
InChIKey
FNWWTNNFZGBMEM-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

118
Patents

217.09029 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.097566 147.4
[M+Na]+ 240.079508 157.6
[M-H]- 216.083014 152.0
[M+NH4]+ 235.124113 165.8
[M+K]+ 256.053448 151.4
[M+H-H2O]+ 200.087550 134.2
[M+HCOO]- 262.088491 164.2
[M+CH3COO]- 276.104141 198.5
[M+Na-2H]- 238.064956 151.8
[M]+ 217.08974142 138.1
[M]- 217.09083858 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe