PubChemLite - Schembl2963152 (C29H28ClF2N3O)

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=C5OC

InChI

InChI=1S/C29H28ClF2N3O/c1-20-22(19-33-13-15-34(16-14-33)27-5-3-4-6-29(27)36-2)17-28(21-7-9-23(30)10-8-21)35(20)26-12-11-24(31)18-25(26)32/h3-12,17-18H,13-16,19H2,1-2H3

InChIKey

QVFBJCLKXVFMHR-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)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]+	508.19618	227.7
[M+Na]+	530.17812	236.0
[M-H]-	506.18162	236.2
[M+NH4]+	525.22272	232.1
[M+K]+	546.15206	225.4
[M+H-H2O]+	490.18616	211.5
[M+HCOO]-	552.18710	235.8
[M+CH3COO]-	566.20275	233.7
[M+Na-2H]-	528.16357	220.4
[M]+	507.18835	226.6
[M]-	507.18945	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19618

227.7

[M+Na]+

530.17812

236.0

[M-H]-

506.18162

236.2

[M+NH4]+

525.22272

232.1

[M+K]+

546.15206

225.4

[M+H-H2O]+

490.18616

211.5

[M+HCOO]-

552.18710

235.8

[M+CH3COO]-

566.20275

233.7

[M+Na-2H]-

528.16357

220.4

[M]+

507.18835

226.6

[M]-

507.18945

226.6

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

Schembl2963152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe