CID 619953

27487-83-8

Structural Information

Molecular Formula

C₁₆H₂₂ClNO₂

SMILES

CC(C)C(CCCCl)(C#N)C1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C16H22ClNO2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9H2,1-4H3

InChIKey

VDQLTWSIHIWIFQ-UHFFFAOYSA-N

Compound name

5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 495
Patents: 295.1339 Da
Monoisotopic Mass: 2.4
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]+	296.141176	169.2
[M+Na]+	318.123118	178.7
[M-H]-	294.126624	172.3
[M+NH4]+	313.167723	184.4
[M+K]+	334.097058	174.1
[M+H-H2O]+	278.131160	157.5
[M+HCOO]-	340.132101	182.2
[M+CH3COO]-	354.147751	214.6
[M+Na-2H]-	316.108566	171.3
[M]+	295.13335142	170.5
[M]-	295.13444858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe