CID 37748

Brn 0492421

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂O

SMILES

CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C17H17ClN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8H,9-11H2,1H3,(H,19,21)

InChIKey

NBMVGDLKBKIFCM-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 300.10294 Da
Monoisotopic Mass: 3.3
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]+	301.110216	168.7
[M+Na]+	323.092158	176.0
[M-H]-	299.095664	174.2
[M+NH4]+	318.136763	183.9
[M+K]+	339.066098	169.7
[M+H-H2O]+	283.100200	160.4
[M+HCOO]-	345.101141	183.4
[M+CH3COO]-	359.116791	179.3
[M+Na-2H]-	321.077606	172.9
[M]+	300.10239142	167.9
[M]-	300.10348858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe