CID 410684

1-oxaspiro[2.5]octane-2-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CCC2(CC1)C(O2)C(=O)O
InChI
InChI=1S/C8H12O3/c9-7(10)6-8(11-6)4-2-1-3-5-8/h6H,1-5H2,(H,9,10)
InChIKey
HERZVTMGADJIFJ-UHFFFAOYSA-N
Compound name
1-oxaspiro[2.5]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

156.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.8
[M+Na]+ 179.06786 140.6
[M-H]- 155.07136 138.6
[M+NH4]+ 174.11246 149.0
[M+K]+ 195.04180 140.9
[M+H-H2O]+ 139.07590 127.9
[M+HCOO]- 201.07684 150.6
[M+CH3COO]- 215.09249 175.0
[M+Na-2H]- 177.05331 140.0
[M]+ 156.07809 132.5
[M]- 156.07919 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe