CID 86678

5-phenylhexan-2-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC(CCC(=O)C)C1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKey
UBTPKYDISLNBLJ-UHFFFAOYSA-N
Compound name
5-phenylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

176.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.6
[M+Na]+ 199.10934 152.9
[M+NH4]+ 194.15394 149.3
[M+K]+ 215.08328 146.1
[M-H]- 175.11284 142.8
[M+Na-2H]- 197.09479 147.4
[M]+ 176.11957 142.9
[M]- 176.12067 142.9
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

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