CID 90899

3-buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-

Structural Information

Molecular Formula
C13H20O2
SMILES
CC(=O)C=CC12C(CCCC1(O2)C)(C)C
InChI
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3
InChIKey
ZTJZJYUGOJYHCU-UHFFFAOYSA-N
Compound name
4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

452
Patents

208.14633 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.0
[M+Na]+ 231.13555 158.2
[M-H]- 207.13905 155.1
[M+NH4]+ 226.18015 168.6
[M+K]+ 247.10949 158.9
[M+H-H2O]+ 191.14359 145.8
[M+HCOO]- 253.14453 165.4
[M+CH3COO]- 267.16018 190.4
[M+Na-2H]- 229.12100 156.4
[M]+ 208.14578 153.2
[M]- 208.14688 153.2
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.