CID 91282

25115-74-6

Structural Information

Molecular Formula
C13H13NO
SMILES
C1CC(CCC1=O)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKey
GKXOABVSZWCJJK-UHFFFAOYSA-N
Compound name
4-oxo-1-phenylcyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

443
Patents

199.09972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.106996 146.8
[M+Na]+ 222.088938 156.3
[M-H]- 198.092444 152.4
[M+NH4]+ 217.133543 165.7
[M+K]+ 238.062878 150.3
[M+H-H2O]+ 182.096980 134.3
[M+HCOO]- 244.097921 164.5
[M+CH3COO]- 258.113571 195.1
[M+Na-2H]- 220.074386 152.3
[M]+ 199.09917142 138.1
[M]- 199.10026858 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