CID 12825557

2580103-74-6

Structural Information

Molecular Formula
C11H13NO3
SMILES
COC(=O)[C@@]1(C[C@H]2CC[C@@H]1CC2=O)C#N
InChI
InChI=1S/C11H13NO3/c1-15-10(14)11(6-12)5-7-2-3-8(11)4-9(7)13/h7-8H,2-5H2,1H3/t7-,8-,11+/m1/s1
InChIKey
BACBIWBPRGYGAQ-XLDPMVHQSA-N
Compound name
methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.08954 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 147.8
[M+Na]+ 230.07876 157.2
[M-H]- 206.08226 146.2
[M+NH4]+ 225.12336 171.1
[M+K]+ 246.05270 150.0
[M+H-H2O]+ 190.08680 138.6
[M+HCOO]- 252.08774 157.2
[M+CH3COO]- 266.10339 201.4
[M+Na-2H]- 228.06421 157.0
[M]+ 207.08899 145.8
[M]- 207.09009 145.8
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.