CID 3019951

4-[3-(acetyloxy)-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=O)CC(C1C=CC(C)OC(=O)C)(C)C
InChI
InChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3
InChIKey
HTJRTNBBUDUZOP-UHFFFAOYSA-N
Compound name
4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.5
[M+Na]+ 273.14611 162.6
[M-H]- 249.14961 159.1
[M+NH4]+ 268.19071 175.4
[M+K]+ 289.12005 160.9
[M+H-H2O]+ 233.15415 151.0
[M+HCOO]- 295.15509 174.6
[M+CH3COO]- 309.17074 197.1
[M+Na-2H]- 271.13156 155.9
[M]+ 250.15634 157.2
[M]- 250.15744 157.2
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

No patent data available for this compound.