CID 4051647

80632-53-7

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

COC(=O)C(C#N)C1=CCCCC1

InChI

InChI=1S/C10H13NO2/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3

InChIKey

PZHBBPQFEOOLQL-UHFFFAOYSA-N

Compound name

methyl 2-cyano-2-(cyclohexen-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 179.09464 Da
Monoisotopic Mass: 1.8
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]+	180.10192	139.9
[M+Na]+	202.08386	147.2
[M-H]-	178.08736	142.7
[M+NH4]+	197.12846	157.7
[M+K]+	218.05780	145.3
[M+H-H2O]+	162.09190	127.7
[M+HCOO]-	224.09284	156.9
[M+CH3COO]-	238.10849	192.8
[M+Na-2H]-	200.06931	143.2
[M]+	179.09409	133.4
[M]-	179.09519	133.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.