PubChemLite - 1-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (C29H26Cl2F3N3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C29H26Cl2F3N3/c1-20-22(19-35-13-15-36(16-14-35)27-4-2-3-23(18-27)29(32,33)34)17-28(21-5-7-24(30)8-6-21)37(20)26-11-9-25(31)10-12-26/h2-12,17-18H,13-16,19H2,1H3

InChIKey

IWYWFPBHXCCNKX-UHFFFAOYSA-N

Compound name

1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]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]+	544.15285	232.7
[M+Na]+	566.13479	241.0
[M-H]-	542.13829	238.8
[M+NH4]+	561.17939	236.2
[M+K]+	582.10873	229.2
[M+H-H2O]+	526.14283	215.8
[M+HCOO]-	588.14377	233.0
[M+CH3COO]-	602.15942	237.3
[M+Na-2H]-	564.12024	225.7
[M]+	543.14502	230.0
[M]-	543.14612	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.15285

232.7

[M+Na]+

566.13479

241.0

[M-H]-

542.13829

238.8

[M+NH4]+

561.17939

236.2

[M+K]+

582.10873

229.2

[M+H-H2O]+

526.14283

215.8

[M+HCOO]-

588.14377

233.0

[M+CH3COO]-

602.15942

237.3

[M+Na-2H]-

564.12024

225.7

[M]+

543.14502

230.0

[M]-

543.14612

230.0

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

1-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe