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

literature stripe

Patent stripe

patents stripe