CID 570696

5-methyl-1-phenylhex-5-en-1-one

Structural Information

Molecular Formula
C13H16O
SMILES
CC(=C)CCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O/c1-11(2)7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9H,1,6-7,10H2,2H3
InChIKey
GKGWPSZFIYQRRW-UHFFFAOYSA-N
Compound name
5-methyl-1-phenylhex-5-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 143.4
[M+Na]+ 211.109338 149.2
[M-H]- 187.112844 146.5
[M+NH4]+ 206.153943 162.9
[M+K]+ 227.083278 146.6
[M+H-H2O]+ 171.117380 137.4
[M+HCOO]- 233.118321 165.3
[M+CH3COO]- 247.133971 185.4
[M+Na-2H]- 209.094786 147.1
[M]+ 188.11957142 143.5
[M]- 188.12066858 143.5
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