CID 74068

Methyl cyanocycloheptylideneacetate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

COC(=O)C(=C1CCCCCC1)C#N

InChI

InChI=1S/C11H15NO2/c1-14-11(13)10(8-12)9-6-4-2-3-5-7-9/h2-7H2,1H3

InChIKey

SAJZJKZFYYBKKL-UHFFFAOYSA-N

Compound name

methyl 2-cyano-2-cycloheptylideneacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.11028 Da
Monoisotopic Mass: 2.6
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]+	194.117556	139.3
[M+Na]+	216.099498	143.9
[M-H]-	192.103004	142.8
[M+NH4]+	211.144103	155.3
[M+K]+	232.073438	145.7
[M+H-H2O]+	176.107540	128.2
[M+HCOO]-	238.108481	154.4
[M+CH3COO]-	252.124131	195.8
[M+Na-2H]-	214.084946	141.3
[M]+	193.10973142	128.9
[M]-	193.11082858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.