PubChemLite - Schembl2972585 (C29H28Cl3N3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=C(N(C(=C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C

InChI

InChI=1S/C29H28Cl3N3/c1-20-3-6-26(32)18-28(20)34-15-13-33(14-16-34)19-23-17-29(22-4-7-24(30)8-5-22)35(21(23)2)27-11-9-25(31)10-12-27/h3-12,17-18H,13-16,19H2,1-2H3

InChIKey

AVOSJTIJOJXQJS-UHFFFAOYSA-N

Compound name

1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)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]+	524.14218	229.6
[M+Na]+	546.12412	237.9
[M-H]-	522.12762	237.8
[M+NH4]+	541.16872	234.3
[M+K]+	562.09806	227.1
[M+H-H2O]+	506.13216	215.0
[M+HCOO]-	568.13310	229.0
[M+CH3COO]-	582.14875	234.8
[M+Na-2H]-	544.10957	221.5
[M]+	523.13435	230.8
[M]-	523.13545	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14218

229.6

[M+Na]+

546.12412

237.9

[M-H]-

522.12762

237.8

[M+NH4]+

541.16872

234.3

[M+K]+

562.09806

227.1

[M+H-H2O]+

506.13216

215.0

[M+HCOO]-

568.13310

229.0

[M+CH3COO]-

582.14875

234.8

[M+Na-2H]-

544.10957

221.5

[M]+

523.13435

230.8

[M]-

523.13545

230.8

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

Schembl2972585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe