PubChemLite - Schembl2970057 (C28H26ClF3N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1NC(=O)C2=NC=CN=C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C28H26ClF3N6O/c1-19-15-21(18-36-11-13-37(14-12-36)24-4-2-3-22(16-24)28(30,31)32)26(20-5-7-23(29)8-6-20)38(19)35-27(39)25-17-33-9-10-34-25/h2-10,15-17H,11-14,18H2,1H3,(H,35,39)

InChIKey

QTCOZCXYLQAFCO-UHFFFAOYSA-N

Compound name

N-[2-(4-chlorophenyl)-5-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide

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]+	555.18813	232.3
[M+Na]+	577.17007	238.6
[M-H]-	553.17357	237.1
[M+NH4]+	572.21467	231.3
[M+K]+	593.14401	227.8
[M+H-H2O]+	537.17811	214.4
[M+HCOO]-	599.17905	235.7
[M+CH3COO]-	613.19470	235.8
[M+Na-2H]-	575.15552	228.1
[M]+	554.18030	227.8
[M]-	554.18140	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.18813

232.3

[M+Na]+

577.17007

238.6

[M-H]-

553.17357

237.1

[M+NH4]+

572.21467

231.3

[M+K]+

593.14401

227.8

[M+H-H2O]+

537.17811

214.4

[M+HCOO]-

599.17905

235.7

[M+CH3COO]-

613.19470

235.8

[M+Na-2H]-

575.15552

228.1

[M]+

554.18030

227.8

[M]-

554.18140

227.8

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

Schembl2970057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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