CID 4156762

4-methyl-4-phenyl-cyclohexa-2,5-dienone

Structural Information

Molecular Formula
C13H12O
SMILES
CC1(C=CC(=O)C=C1)C2=CC=CC=C2
InChI
InChI=1S/C13H12O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
NRVYQWOHUGLXOW-UHFFFAOYSA-N
Compound name
4-methyl-4-phenylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

184.08882 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.096096 138.5
[M+Na]+ 207.078038 146.8
[M-H]- 183.081544 145.6
[M+NH4]+ 202.122643 160.2
[M+K]+ 223.051978 143.6
[M+H-H2O]+ 167.086080 132.2
[M+HCOO]- 229.087021 162.3
[M+CH3COO]- 243.102671 181.2
[M+Na-2H]- 205.063486 146.5
[M]+ 184.08827142 137.2
[M]- 184.08936858 137.2
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