CID 6437737

9-ethylidene-3-oxatricyclo(6.2.1.02,7)undecane-4-one

Structural Information

Molecular Formula
C12H16O2
SMILES
C/C=C/1\CC2CC1C3C2OC(=O)CC3
InChI
InChI=1S/C12H16O2/c1-2-7-5-8-6-10(7)9-3-4-11(13)14-12(8)9/h2,8-10,12H,3-6H2,1H3/b7-2+
InChIKey
LLVFKEOMLYDSGT-FARCUNLSSA-N
Compound name
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

350
Patents

192.11504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.9
[M+Na]+ 215.10426 150.3
[M-H]- 191.10776 147.0
[M+NH4]+ 210.14886 167.7
[M+K]+ 231.07820 147.8
[M+H-H2O]+ 175.11230 139.5
[M+HCOO]- 237.11324 160.0
[M+CH3COO]- 251.12889 155.9
[M+Na-2H]- 213.08971 145.3
[M]+ 192.11449 140.8
[M]- 192.11559 140.8
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