CID 579176

[1,5,5-trimethyl-6-(3-oxobut-1-enyl)-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

Structural Information

Molecular Formula
C15H22O4
SMILES
CC(=O)C=CC12C(CCC(C1(O2)C)OC(=O)C)(C)C
InChI
InChI=1S/C15H22O4/c1-10(16)6-9-15-13(3,4)8-7-12(18-11(2)17)14(15,5)19-15/h6,9,12H,7-8H2,1-5H3
InChIKey
DTLIHXBPFODSEI-UHFFFAOYSA-N
Compound name
[1,5,5-trimethyl-6-(3-oxobut-1-enyl)-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1518 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 161.1
[M+Na]+ 289.141018 170.4
[M-H]- 265.144524 167.2
[M+NH4]+ 284.185623 178.7
[M+K]+ 305.114958 171.2
[M+H-H2O]+ 249.149060 158.6
[M+HCOO]- 311.150001 176.3
[M+CH3COO]- 325.165651 200.6
[M+Na-2H]- 287.126466 166.5
[M]+ 266.15125142 168.2
[M]- 266.15234858 168.2
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.