CID 51257

1-cyanocycloheptyl acetate

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CC(=O)OC1(CCCCCC1)C#N

InChI

InChI=1S/C10H15NO2/c1-9(12)13-10(8-11)6-4-2-3-5-7-10/h2-7H2,1H3

InChIKey

CDDMHDQXVZILGM-UHFFFAOYSA-N

Compound name

(1-cyanocycloheptyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 181.11028 Da
Monoisotopic Mass: 2.0
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]+	182.117556	135.6
[M+Na]+	204.099498	141.4
[M-H]-	180.103004	139.5
[M+NH4]+	199.144103	153.8
[M+K]+	220.073438	142.6
[M+H-H2O]+	164.107540	125.0
[M+HCOO]-	226.108481	151.6
[M+CH3COO]-	240.124131	193.4
[M+Na-2H]-	202.084946	140.0
[M]+	181.10973142	126.3
[M]-	181.11082858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.