CID 82398292

2-oxaspiro[5.5]undecane-5-carboxylic acid

Structural Information

Molecular Formula
C11H18O3
SMILES
C1CCC2(CC1)COCCC2C(=O)O
InChI
InChI=1S/C11H18O3/c12-10(13)9-4-7-14-8-11(9)5-2-1-3-6-11/h9H,1-8H2,(H,12,13)
InChIKey
LRAWSGKSYHZRJU-UHFFFAOYSA-N
Compound name
2-oxaspiro[5.5]undecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.1256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.132876 145.0
[M+Na]+ 221.114818 147.9
[M-H]- 197.118324 148.5
[M+NH4]+ 216.159423 163.8
[M+K]+ 237.088758 147.6
[M+H-H2O]+ 181.122860 139.3
[M+HCOO]- 243.123801 159.1
[M+CH3COO]- 257.139451 178.6
[M+Na-2H]- 219.100266 149.6
[M]+ 198.12505142 137.3
[M]- 198.12614858 137.3
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.