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

16
Patents

158.0579 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 122.8
[M+Na]+ 181.047118 127.7
[M-H]- 157.050624 128.3
[M+NH4]+ 176.091723 137.5
[M+K]+ 197.021058 132.6
[M+H-H2O]+ 141.055160 114.8
[M+HCOO]- 203.056101 140.8
[M+CH3COO]- 217.071751 173.6
[M+Na-2H]- 179.032566 129.9
[M]+ 158.05735142 130.4
[M]- 158.05844858 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