CID 249291

1-cyclohexenyl phenyl ketone

Structural Information

Molecular Formula
C13H14O
SMILES
C1CCC(=CC1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
InChIKey
GFXUKSMUKHKIGP-UHFFFAOYSA-N
Compound name
cyclohexen-1-yl(phenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

186.10446 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.111736 140.5
[M+Na]+ 209.093678 145.5
[M-H]- 185.097184 146.5
[M+NH4]+ 204.138283 159.6
[M+K]+ 225.067618 142.7
[M+H-H2O]+ 169.101720 133.6
[M+HCOO]- 231.102661 161.9
[M+CH3COO]- 245.118311 181.8
[M+Na-2H]- 207.079126 146.0
[M]+ 186.10391142 136.5
[M]- 186.10500858 136.5
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