CID 131262755

2090250-86-3

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)C1CC2(C1)CCC2=O
InChI
InChI=1S/C9H12O3/c1-12-8(11)6-4-9(5-6)3-2-7(9)10/h6H,2-5H2,1H3
InChIKey
QHPZKECBUYGCMW-UHFFFAOYSA-N
Compound name
methyl 7-oxospiro[3.3]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.