CID 165604872

1-methyl-3-oxospiro[3.3]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1(CC(=O)C12CCC2)C(=O)O
InChI
InChI=1S/C9H12O3/c1-8(7(11)12)5-6(10)9(8)3-2-4-9/h2-5H2,1H3,(H,11,12)
InChIKey
OCAIBUGRCXSBBI-UHFFFAOYSA-N
Compound name
3-methyl-1-oxospiro[3.3]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 131.9
[M+Na]+ 191.06786 137.0
[M-H]- 167.07136 136.7
[M+NH4]+ 186.11246 142.2
[M+K]+ 207.04180 141.1
[M+H-H2O]+ 151.07590 121.1
[M+HCOO]- 213.07684 148.7
[M+CH3COO]- 227.09249 188.7
[M+Na-2H]- 189.05331 137.0
[M]+ 168.07809 147.1
[M]- 168.07919 147.1
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

No patent data available for this compound.