CID 84653004

6-oxospiro[2.5]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CC2(CCC1=O)CC2C(=O)O
InChI
InChI=1S/C9H12O3/c10-6-1-3-9(4-2-6)5-7(9)8(11)12/h7H,1-5H2,(H,11,12)
InChIKey
XWPWZXQXQJZMFU-UHFFFAOYSA-N
Compound name
6-oxospiro[2.5]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 136.1
[M+Na]+ 191.06786 144.5
[M-H]- 167.07136 141.4
[M+NH4]+ 186.11246 153.2
[M+K]+ 207.04180 142.7
[M+H-H2O]+ 151.07590 131.6
[M+HCOO]- 213.07684 154.7
[M+CH3COO]- 227.09249 178.2
[M+Na-2H]- 189.05331 141.1
[M]+ 168.07809 135.1
[M]- 168.07919 135.1
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