CID 3038480

Itrocainide

Structural Information

Molecular Formula

C₂₃H₂₇N₃O

SMILES

CCN(CC)CCNC(=O)C1=CN=C(C2=CC=CC=C21)C3=CC=CC=C3C

InChI

InChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)

InChIKey

OIMMXIJXYSXFKM-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 52
Patents: 361.21542 Da
Monoisotopic Mass: 4.2
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]+	362.222696	191.0
[M+Na]+	384.204638	196.0
[M-H]-	360.208144	197.8
[M+NH4]+	379.249243	203.1
[M+K]+	400.178578	191.1
[M+H-H2O]+	344.212680	180.4
[M+HCOO]-	406.213621	212.5
[M+CH3COO]-	420.229271	227.2
[M+Na-2H]-	382.190086	194.3
[M]+	361.21487142	193.3
[M]-	361.21596858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe