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]+ 153.05463 127.4
[M+Na]+ 175.03657 138.1
[M-H]- 151.04007 129.3
[M+NH4]+ 170.08117 152.2
[M+K]+ 191.01051 133.5
[M+H-H2O]+ 135.04461 126.0
[M+HCOO]- 197.04555 144.0
[M+CH3COO]- 211.06120 141.2
[M+Na-2H]- 173.02202 132.3
[M]+ 152.04680 135.5
[M]- 152.04790 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.