CID 13691866

1-{tricyclo[2.2.1.0,2,6]heptan-3-yl}ethan-1-one

Structural Information

Molecular Formula
C9H12O
SMILES
CC(=O)C1C2CC3C1C3C2
InChI
InChI=1S/C9H12O/c1-4(10)8-5-2-6-7(3-5)9(6)8/h5-9H,2-3H2,1H3
InChIKey
SRUPJZPLNFIJOB-UHFFFAOYSA-N
Compound name
1-(3-tricyclo[2.2.1.02,6]heptanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.08882 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 127.5
[M+Na]+ 159.078038 137.4
[M-H]- 135.081544 130.3
[M+NH4]+ 154.122643 153.5
[M+K]+ 175.051978 133.4
[M+H-H2O]+ 119.086080 125.0
[M+HCOO]- 181.087021 145.0
[M+CH3COO]- 195.102671 141.4
[M+Na-2H]- 157.063486 132.3
[M]+ 136.08827142 134.9
[M]- 136.08936858 134.9
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.