CID 165646871

3,6-dioxabicyclo[3.2.1]octane-1-carboxylicacid

Structural Information

Molecular Formula
C7H10O4
SMILES
C1C2COCC1(CO2)C(=O)O
InChI
InChI=1S/C7H10O4/c8-6(9)7-1-5(11-4-7)2-10-3-7/h5H,1-4H2,(H,8,9)
InChIKey
YKCGJZJTBLIAIG-UHFFFAOYSA-N
Compound name
3,6-dioxabicyclo[3.2.1]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.0579 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 128.9
[M+Na]+ 181.04712 135.3
[M-H]- 157.05062 131.4
[M+NH4]+ 176.09172 151.4
[M+K]+ 197.02106 136.9
[M+H-H2O]+ 141.05516 125.5
[M+HCOO]- 203.05610 145.3
[M+CH3COO]- 217.07175 170.8
[M+Na-2H]- 179.03257 137.4
[M]+ 158.05735 128.0
[M]- 158.05845 128.0
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.