CID 58456298

1312536-44-9

Structural Information

Molecular Formula
C9H12O3
SMILES
CCOC(=O)C1[C@H]2[C@@H]1CC(=O)C2
InChI
InChI=1S/C9H12O3/c1-2-12-9(11)8-6-3-5(10)4-7(6)8/h6-8H,2-4H2,1H3/t6-,7+,8?
InChIKey
KWLBCWQUIUVLCR-DHBOJHSNSA-N
Compound name
ethyl (1S,5R)-3-oxobicyclo[3.1.0]hexane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
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 135.9
[M+Na]+ 191.067858 146.2
[M-H]- 167.071364 141.4
[M+NH4]+ 186.112463 154.6
[M+K]+ 207.041798 143.4
[M+H-H2O]+ 151.075900 131.1
[M+HCOO]- 213.076841 157.7
[M+CH3COO]- 227.092491 182.4
[M+Na-2H]- 189.053306 139.4
[M]+ 168.07809142 140.4
[M]- 168.07918858 140.4
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

patents stripe