CID 165944363

2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C6H8O4
SMILES
C1C2COC1(CO2)C(=O)O
InChI
InChI=1S/C6H8O4/c7-5(8)6-1-4(2-10-6)9-3-6/h4H,1-3H2,(H,7,8)
InChIKey
OKMXSEGOUBMFJG-UHFFFAOYSA-N
Compound name
2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.04225 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 125.4
[M+Na]+ 167.031468 133.1
[M-H]- 143.034974 128.3
[M+NH4]+ 162.076073 150.3
[M+K]+ 183.005408 134.7
[M+H-H2O]+ 127.039510 123.2
[M+HCOO]- 189.040451 144.3
[M+CH3COO]- 203.056101 167.8
[M+Na-2H]- 165.016916 133.1
[M]+ 144.04170142 126.3
[M]- 144.04279858 126.3
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.