CID 386750

Nsc679289

Structural Information

Molecular Formula
C12H16O2
SMILES
C1C2CC3CC1CC4(C2)C3OC(=O)C4
InChI
InChI=1S/C12H16O2/c13-10-6-12-4-7-1-8(5-12)3-9(2-7)11(12)14-10/h7-9,11H,1-6H2
InChIKey
WUGBFZINPJKSPU-UHFFFAOYSA-N
Compound name
4-oxatetracyclo[6.3.1.16,10.01,5]tridecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 136.6
[M+Na]+ 215.10426 140.2
[M-H]- 191.10776 135.6
[M+NH4]+ 210.14886 163.7
[M+K]+ 231.07820 137.8
[M+H-H2O]+ 175.11230 130.7
[M+HCOO]- 237.11324 144.0
[M+CH3COO]- 251.12889 147.1
[M+Na-2H]- 213.08971 146.0
[M]+ 192.11449 136.4
[M]- 192.11559 136.4
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.