PubChemLite - 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenyl-pyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (C29H26F5N3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26F5N3/c1-20-22(19-35-12-14-36(15-13-35)25-9-5-8-23(17-25)29(32,33)34)16-28(21-6-3-2-4-7-21)37(20)27-11-10-24(30)18-26(27)31/h2-11,16-18H,12-15,19H2,1H3

InChIKey

FMBMNBXRNREQGN-UHFFFAOYSA-N

Compound name

1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-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]+	512.21196	228.0
[M+Na]+	534.19390	235.6
[M-H]-	510.19740	232.9
[M+NH4]+	529.23850	231.2
[M+K]+	550.16784	224.4
[M+H-H2O]+	494.20194	209.8
[M+HCOO]-	556.20288	235.7
[M+CH3COO]-	570.21853	232.6
[M+Na-2H]-	532.17935	220.9
[M]+	511.20413	219.2
[M]-	511.20523	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21196

228.0

[M+Na]+

534.19390

235.6

[M-H]-

510.19740

232.9

[M+NH4]+

529.23850

231.2

[M+K]+

550.16784

224.4

[M+H-H2O]+

494.20194

209.8

[M+HCOO]-

556.20288

235.7

[M+CH3COO]-

570.21853

232.6

[M+Na-2H]-

532.17935

220.9

[M]+

511.20413

219.2

[M]-

511.20523

219.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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