CID 14527725

1-phenylbicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula
C12H12O
SMILES
C1C2CC(C2)(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C12H12O/c13-11-6-9-7-12(11,8-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKey
QFUPWAVYBBCPAN-UHFFFAOYSA-N
Compound name
1-phenylbicyclo[2.1.1]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.08882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 138.8
[M+Na]+ 195.07804 146.3
[M-H]- 171.08154 143.8
[M+NH4]+ 190.12264 161.9
[M+K]+ 211.05198 145.5
[M+H-H2O]+ 155.08608 131.4
[M+HCOO]- 217.08702 158.5
[M+CH3COO]- 231.10267 152.4
[M+Na-2H]- 193.06349 146.5
[M]+ 172.08827 150.8
[M]- 172.08937 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.