CID 136513

Nortricyclenone-3

Structural Information

Molecular Formula
C7H8O
SMILES
C1C2CC3C1C3C2=O
InChI
InChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2
InChIKey
ITDQUAQMICQLER-UHFFFAOYSA-N
Compound name
tricyclo[2.2.1.02,6]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

108.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 117.7
[M+Na]+ 131.046738 128.9
[M-H]- 107.050244 120.9
[M+NH4]+ 126.091343 144.9
[M+K]+ 147.020678 125.0
[M+H-H2O]+ 91.054780 115.4
[M+HCOO]- 153.055721 136.9
[M+CH3COO]- 167.071371 132.7
[M+Na-2H]- 129.032186 124.8
[M]+ 108.05697142 125.2
[M]- 108.05806858 125.2
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