CID 5315607

Calacone

Structural Information

Molecular Formula
C15H24O
SMILES
CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
InChI
InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3
InChIKey
GPXJKVFRKZAYCC-UHFFFAOYSA-N
Compound name
6-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

220.18271 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 152.5
[M+Na]+ 243.17193 158.3
[M-H]- 219.17543 155.7
[M+NH4]+ 238.21653 171.5
[M+K]+ 259.14587 155.7
[M+H-H2O]+ 203.17997 147.1
[M+HCOO]- 265.18091 170.8
[M+CH3COO]- 279.19656 195.7
[M+Na-2H]- 241.15738 151.3
[M]+ 220.18216 151.7
[M]- 220.18326 151.7
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