CID 155973478

3-oxobicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
C1C2CC1(CC2=O)C(=O)O
InChI
InChI=1S/C7H8O3/c8-5-3-7(6(9)10)1-4(5)2-7/h4H,1-3H2,(H,9,10)
InChIKey
BGSLSGZCKATKMB-UHFFFAOYSA-N
Compound name
3-oxobicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

140.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 134.3
[M+Na]+ 163.036568 141.1
[M-H]- 139.040074 134.7
[M+NH4]+ 158.081173 157.5
[M+K]+ 179.010508 142.2
[M+H-H2O]+ 123.044610 128.8
[M+HCOO]- 185.045551 151.5
[M+CH3COO]- 199.061201 175.9
[M+Na-2H]- 161.022016 141.0
[M]+ 140.04680142 146.4
[M]- 140.04789858 146.4
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