CID 145913387

2-oxabicyclo[2.1.1]hexane-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C7H8O5
SMILES
C1C2(CC1(OC2)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8O5/c8-4(9)6-1-7(2-6,5(10)11)12-3-6/h1-3H2,(H,8,9)(H,10,11)
InChIKey
OUVLCPWXCUVGPJ-UHFFFAOYSA-N
Compound name
2-oxabicyclo[2.1.1]hexane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.03717 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.044446 141.5
[M+Na]+ 195.026388 147.2
[M-H]- 171.029894 141.0
[M+NH4]+ 190.070993 162.9
[M+K]+ 211.000328 149.8
[M+H-H2O]+ 155.034430 137.0
[M+HCOO]- 217.035371 155.4
[M+CH3COO]- 231.051021 177.2
[M+Na-2H]- 193.011836 149.5
[M]+ 172.03662142 154.7
[M]- 172.03771858 154.7
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.