PubChemLite - 91663-75-1 (C26H24BrClN6OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC2=CC=CC=C2)C3=NN=C4N3C5=C(C=C(S5)Br)C(=NC4)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H24BrClN6OS/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2

InChIKey

VGCWVAFXSKKQML-UHFFFAOYSA-N

Compound name

4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

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]+	583.06768	217.2
[M+Na]+	605.04962	230.7
[M-H]-	581.05312	228.3
[M+NH4]+	600.09422	224.6
[M+K]+	621.02356	220.5
[M+H-H2O]+	565.05766	212.3
[M+HCOO]-	627.05860	221.4
[M+CH3COO]-	641.07425	225.9
[M+Na-2H]-	603.03507	215.4
[M]+	582.05985	236.5
[M]-	582.06095	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.06768

217.2

[M+Na]+

605.04962

230.7

[M-H]-

581.05312

228.3

[M+NH4]+

600.09422

224.6

[M+K]+

621.02356

220.5

[M+H-H2O]+

565.05766

212.3

[M+HCOO]-

627.05860

221.4

[M+CH3COO]-

641.07425

225.9

[M+Na-2H]-

603.03507

215.4

[M]+

582.05985

236.5

[M]-

582.06095

236.5

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

91663-75-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe