PubChemLite - 1-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (C29H25ClF5N3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H25ClF5N3/c1-19-21(18-36-11-13-37(14-12-36)25-4-2-3-22(16-25)29(33,34)35)15-28(20-5-7-23(30)8-6-20)38(19)27-10-9-24(31)17-26(27)32/h2-10,15-17H,11-14,18H2,1H3

InChIKey

IXPFEKSWZQNWEM-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-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]+	546.17298	234.5
[M+Na]+	568.15492	243.7
[M-H]-	544.15842	239.4
[M+NH4]+	563.19952	237.5
[M+K]+	584.12886	231.4
[M+H-H2O]+	528.16296	216.2
[M+HCOO]-	590.16390	237.7
[M+CH3COO]-	604.17955	239.0
[M+Na-2H]-	566.14037	226.3
[M]+	545.16515	228.7
[M]-	545.16625	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.17298

234.5

[M+Na]+

568.15492

243.7

[M-H]-

544.15842

239.4

[M+NH4]+

563.19952

237.5

[M+K]+

584.12886

231.4

[M+H-H2O]+

528.16296

216.2

[M+HCOO]-

590.16390

237.7

[M+CH3COO]-

604.17955

239.0

[M+Na-2H]-

566.14037

226.3

[M]+

545.16515

228.7

[M]-

545.16625

228.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe