CID 98125972

52730-40-2

Structural Information

Molecular Formula
C8H8O3
SMILES
C1[C@@H]2[C@@H]3[C@@H]2C(=O)[C@@H]1[C@H]3C(=O)O
InChI
InChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4-,5-,6-/m1/s1
InChIKey
YUOZAHBGIJALKD-AIECOIEWSA-N
Compound name
(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.04735 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 127.4
[M+Na]+ 175.036568 138.1
[M-H]- 151.040074 129.3
[M+NH4]+ 170.081173 152.2
[M+K]+ 191.010508 133.5
[M+H-H2O]+ 135.044610 126.0
[M+HCOO]- 197.045551 144.0
[M+CH3COO]- 211.061201 141.2
[M+Na-2H]- 173.022016 132.3
[M]+ 152.04680142 135.5
[M]- 152.04789858 135.5
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.