CID 12151258

22630-90-6

Structural Information

Molecular Formula
C8H8O3
SMILES
C1C2CC3(C1C3C2=O)C(=O)O
InChI
InChI=1S/C8H8O3/c9-6-3-1-4-5(6)8(4,2-3)7(10)11/h3-5H,1-2H2,(H,10,11)
InChIKey
MXZJIERICGLXSK-UHFFFAOYSA-N
Compound name
3-oxotricyclo[2.2.1.02,6]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

152.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 128.7
[M+Na]+ 175.036568 139.5
[M-H]- 151.040074 130.5
[M+NH4]+ 170.081173 155.0
[M+K]+ 191.010508 135.2
[M+H-H2O]+ 135.044610 127.6
[M+HCOO]- 197.045551 144.9
[M+CH3COO]- 211.061201 142.5
[M+Na-2H]- 173.022016 135.1
[M]+ 152.04680142 136.9
[M]- 152.04789858 136.9
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