CID 2729449

159345-17-2

Structural Information

Molecular Formula
C10H12O3
SMILES
C1C=CC2CC(CC1C2=O)C(=O)O
InChI
InChI=1S/C10H12O3/c11-9-6-2-1-3-7(9)5-8(4-6)10(12)13/h1-2,6-8H,3-5H2,(H,12,13)
InChIKey
SMLQNVSNMBQBPC-UHFFFAOYSA-N
Compound name
9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

180.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 135.5
[M+Na]+ 203.06786 141.7
[M-H]- 179.07136 136.7
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 139.6
[M+H-H2O]+ 163.07590 130.7
[M+HCOO]- 225.07684 152.1
[M+CH3COO]- 239.09249 179.5
[M+Na-2H]- 201.05331 140.6
[M]+ 180.07809 132.0
[M]- 180.07919 132.0
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