CID 12268689

Methyl 6-oxobicyclo[2.2.1]heptane-2-carboxylate

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)C1CC2CC1C(=O)C2
InChI
InChI=1S/C9H12O3/c1-12-9(11)7-3-5-2-6(7)8(10)4-5/h5-7H,2-4H2,1H3
InChIKey
XHNOTHJTHRGVSI-UHFFFAOYSA-N
Compound name
methyl 6-oxobicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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

patents stripe