CID 317675

4-methyl-4-phenylcyclohex-2-en-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

186.10446 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.11174 140.1
[M+Na]+ 209.09368 147.3
[M-H]- 185.09718 146.8
[M+NH4]+ 204.13828 161.6
[M+K]+ 225.06762 144.3
[M+H-H2O]+ 169.10172 133.8
[M+HCOO]- 231.10266 162.5
[M+CH3COO]- 245.11831 181.6
[M+Na-2H]- 207.07913 147.1
[M]+ 186.10391 137.4
[M]- 186.10501 137.4
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