CID 3059754

77169-77-8

Structural Information

Molecular Formula

C₂₃H₂₃N₃OS

SMILES

COCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3

InChI

InChI=1S/C23H23N3OS/c1-27-15-21-11-19-10-20(7-6-17(19)13-24-21)25-23-26-14-18-5-3-2-4-16(18)12-22(26)8-9-28-23/h2-7,10-11,13,22H,8-9,12,14-15H2,1H3

InChIKey

KPWPZBMYQYUHMC-UHFFFAOYSA-N

Compound name

N-[3-(methoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 389.1562 Da
Monoisotopic Mass: 4.1
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]+	390.163476	188.2
[M+Na]+	412.145418	194.3
[M-H]-	388.148924	194.0
[M+NH4]+	407.190023	200.2
[M+K]+	428.119358	187.1
[M+H-H2O]+	372.153460	176.9
[M+HCOO]-	434.154401	198.2
[M+CH3COO]-	448.170051	196.2
[M+Na-2H]-	410.130866	193.0
[M]+	389.15565142	187.2
[M]-	389.15674858	187.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.