CID 10585178

42894-09-7

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCOC(=O)C1(CCCCC1=O)CCC#N

InChI

InChI=1S/C12H17NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h2-8H2,1H3

InChIKey

JPLIBLZLHLCMQS-UHFFFAOYSA-N

Compound name

ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 223.12085 Da
Monoisotopic Mass: 1.3
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]+	224.12813	148.6
[M+Na]+	246.11007	156.6
[M-H]-	222.11357	151.6
[M+NH4]+	241.15467	166.9
[M+K]+	262.08401	153.7
[M+H-H2O]+	206.11811	137.2
[M+HCOO]-	268.11905	165.0
[M+CH3COO]-	282.13470	199.5
[M+Na-2H]-	244.09552	151.9
[M]+	223.12030	143.5
[M]-	223.12140	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe