PubChemLite - Schembl2969997 (C27H26ClFN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26ClFN6O/c1-19-16-21(18-33-12-14-34(15-13-33)24-8-6-23(29)7-9-24)26(20-2-4-22(28)5-3-20)35(19)32-27(36)25-17-30-10-11-31-25/h2-11,16-17H,12-15,18H2,1H3,(H,32,36)

InChIKey

OSXQZSSNLVCQJT-UHFFFAOYSA-N

Compound name

N-[2-(4-chlorophenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-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]+	505.19133	222.3
[M+Na]+	527.17327	228.5
[M-H]-	503.17677	229.4
[M+NH4]+	522.21787	223.1
[M+K]+	543.14721	218.2
[M+H-H2O]+	487.18131	205.8
[M+HCOO]-	549.18225	229.7
[M+CH3COO]-	563.19790	227.1
[M+Na-2H]-	525.15872	218.6
[M]+	504.18350	219.8
[M]-	504.18460	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19133

222.3

[M+Na]+

527.17327

228.5

[M-H]-

503.17677

229.4

[M+NH4]+

522.21787

223.1

[M+K]+

543.14721

218.2

[M+H-H2O]+

487.18131

205.8

[M+HCOO]-

549.18225

229.7

[M+CH3COO]-

563.19790

227.1

[M+Na-2H]-

525.15872

218.6

[M]+

504.18350

219.8

[M]-

504.18460

219.8

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

Schembl2969997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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