CID 13023914

Methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)C1CC2CC1CC2=O
InChI
InChI=1S/C9H12O3/c1-12-9(11)7-3-6-2-5(7)4-8(6)10/h5-7H,2-4H2,1H3
InChIKey
FYGMBAGJDTTWSE-UHFFFAOYSA-N
Compound name
methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 136.4
[M+Na]+ 191.06786 144.3
[M-H]- 167.07136 139.5
[M+NH4]+ 186.11246 162.2
[M+K]+ 207.04180 143.3
[M+H-H2O]+ 151.07590 132.8
[M+HCOO]- 213.07684 157.6
[M+CH3COO]- 227.09249 178.3
[M+Na-2H]- 189.05331 138.6
[M]+ 168.07809 137.1
[M]- 168.07919 137.1
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

No patent data available for this compound.