CID 136513

Tricyclo[2.2.1.02,6]heptan-3-one

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

48
Patents

108.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.06480 117.7
[M+Na]+ 131.04674 128.9
[M-H]- 107.05024 120.9
[M+NH4]+ 126.09134 144.9
[M+K]+ 147.02068 125.0
[M+H-H2O]+ 91.054780 115.4
[M+HCOO]- 153.05572 136.9
[M+CH3COO]- 167.07137 132.7
[M+Na-2H]- 129.03219 124.8
[M]+ 108.05697 125.2
[M]- 108.05807 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