CID 637910

(1r,4r)-bicyclo[2.2.1]heptane-2,5-dione

Structural Information

Molecular Formula
C7H8O2
SMILES
C1[C@@H]2CC(=O)[C@H]1CC2=O
InChI
InChI=1S/C7H8O2/c8-6-2-4-1-5(6)3-7(4)9/h4-5H,1-3H2/t4-,5-/m1/s1
InChIKey
RVFBNLMXCXFOET-RFZPGFLSSA-N
Compound name
(1R,4R)-bicyclo[2.2.1]heptane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

124.05243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 123.3
[M+Na]+ 147.041648 132.4
[M-H]- 123.045154 126.7
[M+NH4]+ 142.086253 150.9
[M+K]+ 163.015588 130.9
[M+H-H2O]+ 107.049690 120.1
[M+HCOO]- 169.050631 146.1
[M+CH3COO]- 183.066281 170.1
[M+Na-2H]- 145.027096 127.7
[M]+ 124.05188142 122.6
[M]- 124.05297858 122.6
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