CID 177800075

3,9-dioxabicyclo[3.3.1]nonane-7-carboxylic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
C1C(CC2COCC1O2)C(=O)O
InChI
InChI=1S/C8H12O4/c9-8(10)5-1-6-3-11-4-7(2-5)12-6/h5-7H,1-4H2,(H,9,10)
InChIKey
HBWVPBUMQOFJHE-UHFFFAOYSA-N
Compound name
3,9-dioxabicyclo[3.3.1]nonane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 132.5
[M+Na]+ 195.06278 137.5
[M-H]- 171.06628 134.7
[M+NH4]+ 190.10738 150.8
[M+K]+ 211.03672 139.0
[M+H-H2O]+ 155.07082 127.6
[M+HCOO]- 217.07176 146.5
[M+CH3COO]- 231.08741 175.9
[M+Na-2H]- 193.04823 140.2
[M]+ 172.07301 130.0
[M]- 172.07411 130.0
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.