PubChemLite - Schembl2961430 (C28H25ClF3N3)

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=C(C=C5)F

InChI

InChI=1S/C28H25ClF3N3/c1-19-21(18-33-12-14-34(15-13-33)25-9-6-23(30)7-10-25)16-28(20-2-4-22(29)5-3-20)35(19)27-11-8-24(31)17-26(27)32/h2-11,16-17H,12-15,18H2,1H3

InChIKey

GAQWPYVKXHMVQS-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)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]+	496.17618	223.6
[M+Na]+	518.15812	232.7
[M-H]-	494.16162	230.9
[M+NH4]+	513.20272	228.6
[M+K]+	534.13206	220.9
[M+H-H2O]+	478.16616	206.8
[M+HCOO]-	540.16710	230.9
[M+CH3COO]-	554.18275	229.6
[M+Na-2H]-	516.14357	216.1
[M]+	495.16835	220.0
[M]-	495.16945	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17618

223.6

[M+Na]+

518.15812

232.7

[M-H]-

494.16162

230.9

[M+NH4]+

513.20272

228.6

[M+K]+

534.13206

220.9

[M+H-H2O]+

478.16616

206.8

[M+HCOO]-

540.16710

230.9

[M+CH3COO]-

554.18275

229.6

[M+Na-2H]-

516.14357

216.1

[M]+

495.16835

220.0

[M]-

495.16945

220.0

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

Schembl2961430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe