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]+ 173.04445 141.5
[M+Na]+ 195.02639 147.2
[M-H]- 171.02989 141.0
[M+NH4]+ 190.07099 162.9
[M+K]+ 211.00033 149.8
[M+H-H2O]+ 155.03443 137.0
[M+HCOO]- 217.03537 155.4
[M+CH3COO]- 231.05102 177.2
[M+Na-2H]- 193.01184 149.5
[M]+ 172.03662 154.7
[M]- 172.03772 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.