CID 26530

6-phenylhexan-2-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC(=O)CCCCC1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKey
RVHCOKLJDUVNOR-UHFFFAOYSA-N
Compound name
6-phenylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

176.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.5
[M+Na]+ 199.10934 153.2
[M+NH4]+ 194.15394 149.4
[M+K]+ 215.08328 145.6
[M-H]- 175.11284 143.0
[M+Na-2H]- 197.09479 147.7
[M]+ 176.11957 143.0
[M]- 176.12067 143.0
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