CID 93959

58105-50-3

Structural Information

Molecular Formula
C16H24O
SMILES
CC1=C(C(CCC1)(C)C)C=CC(=O)CCC=C
InChI
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,10-11H,1,6-9,12H2,2-4H3
InChIKey
BAVPUWMUHDMCAA-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

232.18271 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.189986 155.3
[M+Na]+ 255.171928 161.3
[M-H]- 231.175434 158.3
[M+NH4]+ 250.216533 175.7
[M+K]+ 271.145868 157.7
[M+H-H2O]+ 215.179970 150.4
[M+HCOO]- 277.180911 174.6
[M+CH3COO]- 291.196561 194.6
[M+Na-2H]- 253.157376 156.7
[M]+ 232.18216142 154.7
[M]- 232.18325858 154.7
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