CID 82567

10345-87-6

Structural Information

Molecular Formula
C12H12O
SMILES
C1CC(=CC(=O)C1)C2=CC=CC=C2
InChI
InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKey
DIELDZAPFMXAHA-UHFFFAOYSA-N
Compound name
3-phenylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

83
Patents

172.08882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 135.1
[M+Na]+ 195.07804 141.8
[M-H]- 171.08154 141.6
[M+NH4]+ 190.12264 155.2
[M+K]+ 211.05198 138.8
[M+H-H2O]+ 155.08608 128.6
[M+HCOO]- 217.08702 157.9
[M+CH3COO]- 231.10267 179.0
[M+Na-2H]- 193.06349 141.7
[M]+ 172.08827 131.8
[M]- 172.08937 131.8
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