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

3
Patents

184.08882 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09610 140.0
[M+Na]+ 207.07804 155.5
[M+NH4]+ 202.12264 151.5
[M+K]+ 223.05198 145.1
[M-H]- 183.08154 145.4
[M+Na-2H]- 205.06349 152.0
[M]+ 184.08827 144.1
[M]- 184.08937 144.1
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