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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.096816	147.8
[M+Na]+	230.078758	157.2
[M-H]-	206.082264	146.2
[M+NH4]+	225.123363	171.1
[M+K]+	246.052698	150.0
[M+H-H2O]+	190.086800	138.6
[M+HCOO]-	252.087741	157.2
[M+CH3COO]-	266.103391	201.4
[M+Na-2H]-	228.064206	157.0
[M]+	207.08899142	145.8
[M]-	207.09008858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.