CID 2825155

Maybridge4_002915

Structural Information

Molecular Formula

C₂₀H₁₉NO₂

SMILES

CC(C)C(C1=NC=CC2=CC=CC=C21)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3

InChIKey

DPPHXDGJFPXPHI-UHFFFAOYSA-N

Compound name

(1-isoquinolin-1-yl-2-methylpropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 0
Patents: 305.14157 Da
Monoisotopic Mass: 4.8
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]+	306.148846	172.9
[M+Na]+	328.130788	178.4
[M-H]-	304.134294	178.4
[M+NH4]+	323.175393	186.6
[M+K]+	344.104728	174.3
[M+H-H2O]+	288.138830	163.5
[M+HCOO]-	350.139771	191.1
[M+CH3COO]-	364.155421	206.6
[M+Na-2H]-	326.116236	176.7
[M]+	305.14102142	173.7
[M]-	305.14211858	173.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.