CID 57415831

Methyl 6-oxospiro[3.3]heptane-2-carboxylate

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)C1CC2(C1)CC(=O)C2
InChI
InChI=1S/C9H12O3/c1-12-8(11)6-2-9(3-6)4-7(10)5-9/h6H,2-5H2,1H3
InChIKey
KPVYGLFZWUGNOJ-UHFFFAOYSA-N
Compound name
methyl 2-oxospiro[3.3]heptane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

168.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 126.4
[M+Na]+ 191.067858 131.2
[M-H]- 167.071364 132.1
[M+NH4]+ 186.112463 135.7
[M+K]+ 207.041798 136.3
[M+H-H2O]+ 151.075900 114.0
[M+HCOO]- 213.076841 144.7
[M+CH3COO]- 227.092491 190.7
[M+Na-2H]- 189.053306 131.3
[M]+ 168.07809142 142.9
[M]- 168.07918858 142.9
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