PubChemLite - Schembl2965234 (C35H32ClF2N3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H32ClF2N3/c1-25-22-29(35(28-12-14-30(36)15-13-28)41(25)33-17-16-31(37)23-32(33)38)24-39-18-20-40(21-19-39)34(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,22-23,34H,18-21,24H2,1H3

InChIKey

LVGOMVNGPXTWNP-UHFFFAOYSA-N

Compound name

1-benzhydryl-4-[[2-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5-methylpyrrol-3-yl]methyl]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]+	568.23258	243.3
[M+Na]+	590.21452	248.7
[M-H]-	566.21802	253.4
[M+NH4]+	585.25912	244.0
[M+K]+	606.18846	236.5
[M+H-H2O]+	550.22256	225.1
[M+HCOO]-	612.22350	249.0
[M+CH3COO]-	626.23915	246.9
[M+Na-2H]-	588.19997	234.5
[M]+	567.22475	239.1
[M]-	567.22585	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.23258

243.3

[M+Na]+

590.21452

248.7

[M-H]-

566.21802

253.4

[M+NH4]+

585.25912

244.0

[M+K]+

606.18846

236.5

[M+H-H2O]+

550.22256

225.1

[M+HCOO]-

612.22350

249.0

[M+CH3COO]-

626.23915

246.9

[M+Na-2H]-

588.19997

234.5

[M]+

567.22475

239.1

[M]-

567.22585

239.1

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

Schembl2965234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe