CID 219473

3-methyl-5-phenylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C13H14O
SMILES
CC1=CC(=O)CC(C1)C2=CC=CC=C2
InChI
InChI=1S/C13H14O/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKey
NIWQFOONBVIMGR-UHFFFAOYSA-N
Compound name
3-methyl-5-phenylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

186.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.111736 139.2
[M+Na]+ 209.093678 146.5
[M-H]- 185.097184 145.9
[M+NH4]+ 204.138283 159.1
[M+K]+ 225.067618 143.3
[M+H-H2O]+ 169.101720 132.7
[M+HCOO]- 231.102661 161.6
[M+CH3COO]- 245.118311 183.1
[M+Na-2H]- 207.079126 144.6
[M]+ 186.10391142 136.6
[M]- 186.10500858 136.6
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