CID 6365974

84551-78-0

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=O)CC(C1/C=C/C(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/b7-6+
InChIKey
HTJRTNBBUDUZOP-VOTSOKGWSA-N
Compound name
[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
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]+ 251.164166 155.5
[M+Na]+ 273.146108 162.6
[M-H]- 249.149614 159.1
[M+NH4]+ 268.190713 175.4
[M+K]+ 289.120048 160.9
[M+H-H2O]+ 233.154150 151.0
[M+HCOO]- 295.155091 174.6
[M+CH3COO]- 309.170741 197.1
[M+Na-2H]- 271.131556 155.9
[M]+ 250.15634142 157.2
[M]- 250.15743858 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.