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

15
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.1
[M+Na]+ 191.067858 144.5
[M-H]- 167.071364 141.4
[M+NH4]+ 186.112463 153.2
[M+K]+ 207.041798 142.7
[M+H-H2O]+ 151.075900 131.6
[M+HCOO]- 213.076841 154.7
[M+CH3COO]- 227.092491 178.2
[M+Na-2H]- 189.053306 141.1
[M]+ 168.07809142 135.1
[M]- 168.07918858 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