CID 155822507

Rac-(1r,3r,5s)-6-oxobicyclo[3.2.1]octane-3-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C1[C@@H]2C[C@H](C[C@H]1C(=O)C2)C(=O)O
InChI
InChI=1S/C9H12O3/c10-8-3-5-1-6(8)4-7(2-5)9(11)12/h5-7H,1-4H2,(H,11,12)/t5-,6+,7-/m1/s1
InChIKey
HNUVGNYMEWICJC-DSYKOEDSSA-N
Compound name
(1R,3R,5S)-6-oxobicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.4
[M+Na]+ 191.06786 141.0
[M-H]- 167.07136 135.7
[M+NH4]+ 186.11246 157.6
[M+K]+ 207.04180 139.0
[M+H-H2O]+ 151.07590 130.5
[M+HCOO]- 213.07684 152.0
[M+CH3COO]- 227.09249 176.4
[M+Na-2H]- 189.05331 137.5
[M]+ 168.07809 131.2
[M]- 168.07919 131.2
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.