CID 108453

5-phenylhex-3-en-2-one

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
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 138.8
[M+Na]+ 197.093678 145.2
[M-H]- 173.097184 142.2
[M+NH4]+ 192.138283 159.0
[M+K]+ 213.067618 142.8
[M+H-H2O]+ 157.101720 133.1
[M+HCOO]- 219.102661 161.1
[M+CH3COO]- 233.118311 181.7
[M+Na-2H]- 195.079126 143.1
[M]+ 174.10391142 138.6
[M]- 174.10500858 138.6
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

patents stripe