CID 45158798

5,8-dioxaspiro[3.4]octane-2-carboxylic acid

Structural Information

Molecular Formula
C7H10O4
SMILES
C1COC2(O1)CC(C2)C(=O)O
InChI
InChI=1S/C7H10O4/c8-6(9)5-3-7(4-5)10-1-2-11-7/h5H,1-4H2,(H,8,9)
InChIKey
PGWGOPXPTJDZKT-UHFFFAOYSA-N
Compound name
5,8-dioxaspiro[3.4]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

158.0579 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 122.8
[M+Na]+ 181.04712 127.7
[M-H]- 157.05062 128.3
[M+NH4]+ 176.09172 137.5
[M+K]+ 197.02106 132.6
[M+H-H2O]+ 141.05516 114.8
[M+HCOO]- 203.05610 140.8
[M+CH3COO]- 217.07175 173.6
[M+Na-2H]- 179.03257 129.9
[M]+ 158.05735 130.4
[M]- 158.05845 130.4
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

patents stripe