CID 15897831

1,6-heptadien-3-one, 2-cyclohexyl-

Structural Information

Molecular Formula
C13H20O
SMILES
C=CCCC(=O)C(=C)C1CCCCC1
InChI
InChI=1S/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2
InChIKey
WJWBVJLPGOYBGM-UHFFFAOYSA-N
Compound name
2-cyclohexylhepta-1,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

479
Patents

192.15141 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.158686 147.3
[M+Na]+ 215.140628 150.3
[M-H]- 191.144134 149.3
[M+NH4]+ 210.185233 166.2
[M+K]+ 231.114568 147.7
[M+H-H2O]+ 175.148670 141.4
[M+HCOO]- 237.149611 165.0
[M+CH3COO]- 251.165261 185.7
[M+Na-2H]- 213.126076 147.9
[M]+ 192.15086142 142.4
[M]- 192.15195858 142.4
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