CID 98926

2-benzylidenecyclohexanone

Structural Information

Molecular Formula
C13H14O
SMILES
C1CCC(=O)C(=CC2=CC=CC=C2)C1
InChI
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKey
VCDPHYIZVFJQCD-UHFFFAOYSA-N
Compound name
2-benzylidenecyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

387
Patents

186.10446 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.111736 140.4
[M+Na]+ 209.093678 146.0
[M-H]- 185.097184 146.4
[M+NH4]+ 204.138283 159.8
[M+K]+ 225.067618 142.4
[M+H-H2O]+ 169.101720 133.7
[M+HCOO]- 231.102661 161.6
[M+CH3COO]- 245.118311 180.9
[M+Na-2H]- 207.079126 145.4
[M]+ 186.10391142 135.2
[M]- 186.10500858 135.2
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.