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]+ 169.085916 136.4
[M+Na]+ 191.067858 144.3
[M-H]- 167.071364 139.5
[M+NH4]+ 186.112463 162.2
[M+K]+ 207.041798 143.3
[M+H-H2O]+ 151.075900 132.8
[M+HCOO]- 213.076841 157.6
[M+CH3COO]- 227.092491 178.3
[M+Na-2H]- 189.053306 138.6
[M]+ 168.07809142 137.1
[M]- 168.07918858 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.