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

0
Patents

140.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 134.3
[M+Na]+ 163.03657 141.1
[M-H]- 139.04007 134.7
[M+NH4]+ 158.08117 157.5
[M+K]+ 179.01051 142.2
[M+H-H2O]+ 123.04461 128.8
[M+HCOO]- 185.04555 151.5
[M+CH3COO]- 199.06120 175.9
[M+Na-2H]- 161.02202 141.0
[M]+ 140.04680 146.4
[M]- 140.04790 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

No patent data available for this compound.