CID 3546830

3-phenyl-hex-5-en-2-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC(=O)C(CC=C)C1=CC=CC=C1
InChI
InChI=1S/C12H14O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7H2,2H3
InChIKey
PFVBEXIOMYJVLN-UHFFFAOYSA-N
Compound name
3-phenylhex-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

174.10446 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 138.6
[M+Na]+ 197.093678 144.9
[M-H]- 173.097184 141.9
[M+NH4]+ 192.138283 158.7
[M+K]+ 213.067618 142.5
[M+H-H2O]+ 157.101720 132.8
[M+HCOO]- 219.102661 160.9
[M+CH3COO]- 233.118311 182.4
[M+Na-2H]- 195.079126 142.9
[M]+ 174.10391142 138.4
[M]- 174.10500858 138.4
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