PubChemLite - Schembl2963292 (C30H29Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C30H29Cl2N3O2/c1-21-24(17-28(23-3-5-25(31)6-4-23)35(21)27-9-7-26(32)8-10-27)19-34-14-12-33(13-15-34)18-22-2-11-29-30(16-22)37-20-36-29/h2-11,16-17H,12-15,18-20H2,1H3

InChIKey

YDRYZLUKSIHOJM-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]piperazine

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]+	534.17098	234.3
[M+Na]+	556.15292	241.8
[M-H]-	532.15642	246.4
[M+NH4]+	551.19752	238.1
[M+K]+	572.12686	234.5
[M+H-H2O]+	516.16096	221.2
[M+HCOO]-	578.16190	236.5
[M+CH3COO]-	592.17755	240.2
[M+Na-2H]-	554.13837	225.9
[M]+	533.16315	237.1
[M]-	533.16425	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.17098

234.3

[M+Na]+

556.15292

241.8

[M-H]-

532.15642

246.4

[M+NH4]+

551.19752

238.1

[M+K]+

572.12686

234.5

[M+H-H2O]+

516.16096

221.2

[M+HCOO]-

578.16190

236.5

[M+CH3COO]-

592.17755

240.2

[M+Na-2H]-

554.13837

225.9

[M]+

533.16315

237.1

[M]-

533.16425

237.1

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

Schembl2963292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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