Brn 5673740 (C23H16BrClN6OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Br)N(C3=N2)CC(=O)NNC(=S)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H16BrClN6OS/c24-13-5-10-19-16(11-13)21-22(28-18-4-2-1-3-17(18)27-21)31(19)12-20(32)29-30-23(33)26-15-8-6-14(25)7-9-15/h1-11H,12H2,(H,29,32)(H2,26,30,33)

InChIKey

QIDRSJPOTDBPGU-UHFFFAOYSA-N

Compound name

1-[[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea

Related CIDs

2D Structure

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]+	539.005076	200.8
[M+Na]+	560.987018	213.9
[M-H]-	536.990524	209.6
[M+NH4]+	556.031623	212.1
[M+K]+	576.960958	198.7
[M+H-H2O]+	520.995060	198.7
[M+HCOO]-	582.996001	211.4
[M+CH3COO]-	597.011651	211.3
[M+Na-2H]-	558.972466	209.0
[M]+	537.99725142	225.7
[M]-	537.99834858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.005076

200.8

[M+Na]+

560.987018

213.9

[M-H]-

536.990524

209.6

[M+NH4]+

556.031623

212.1

[M+K]+

576.960958

198.7

[M+H-H2O]+

520.995060

198.7

[M+HCOO]-

582.996001

211.4

[M+CH3COO]-

597.011651

211.3

[M+Na-2H]-

558.972466

209.0

[M]+

537.99725142

225.7

[M]-

537.99834858

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 5673740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe