PubChemLite - Cdri 71-215 (C36H37Cl2N5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C36H37Cl2N5/c37-29-9-13-31(14-10-29)41-22-18-39(19-23-41)26-33-34-8-4-5-17-43(34)35(36(33)28-6-2-1-3-7-28)27-40-20-24-42(25-21-40)32-15-11-30(38)12-16-32/h1-17H,18-27H2

InChIKey

ZYZDZTBBTYQHNO-UHFFFAOYSA-N

Compound name

1,3-bis[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-phenylindolizine

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]+	610.24988	250.5
[M+Na]+	632.23182	254.7
[M-H]-	608.23532	258.9
[M+NH4]+	627.27642	247.8
[M+K]+	648.20576	242.1
[M+H-H2O]+	592.23986	230.5
[M+HCOO]-	654.24080	247.7
[M+CH3COO]-	668.25645	251.7
[M+Na-2H]-	630.21727	242.9
[M]+	609.24205	246.6
[M]-	609.24315	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.24988

250.5

[M+Na]+

632.23182

254.7

[M-H]-

608.23532

258.9

[M+NH4]+

627.27642

247.8

[M+K]+

648.20576

242.1

[M+H-H2O]+

592.23986

230.5

[M+HCOO]-

654.24080

247.7

[M+CH3COO]-

668.25645

251.7

[M+Na-2H]-

630.21727

242.9

[M]+

609.24205

246.6

[M]-

609.24315

246.6

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

Cdri 71-215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe