PubChemLite - Schembl2956814 (C30H28ClF2N3O2)

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)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C30H28ClF2N3O2/c1-20-23(18-35-12-10-34(11-13-35)17-21-2-9-29-30(14-21)38-19-37-29)15-28(22-3-5-24(31)6-4-22)36(20)27-8-7-25(32)16-26(27)33/h2-9,14-16H,10-13,17-19H2,1H3

InChIKey

NFDPMVONUKWDPH-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-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]+	536.19112	234.4
[M+Na]+	558.17306	242.7
[M-H]-	534.17656	245.4
[M+NH4]+	553.21766	237.8
[M+K]+	574.14700	234.9
[M+H-H2O]+	518.18110	220.1
[M+HCOO]-	580.18204	239.7
[M+CH3COO]-	594.19769	240.4
[M+Na-2H]-	556.15851	225.0
[M]+	535.18329	234.7
[M]-	535.18439	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19112

234.4

[M+Na]+

558.17306

242.7

[M-H]-

534.17656

245.4

[M+NH4]+

553.21766

237.8

[M+K]+

574.14700

234.9

[M+H-H2O]+

518.18110

220.1

[M+HCOO]-

580.18204

239.7

[M+CH3COO]-

594.19769

240.4

[M+Na-2H]-

556.15851

225.0

[M]+

535.18329

234.7

[M]-

535.18439

234.7

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

Schembl2956814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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