PubChemLite - Schembl2629072 (C24H19FN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NN=CC=C5)F

InChI

InChI=1S/C24H19FN6O3/c25-17-14-27-20(18-7-4-8-28-29-18)21-19(17)16(13-26-21)22(32)24(34)31-11-9-30(10-12-31)23(33)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2

InChIKey

VOKLAZRWPHZOJE-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridazin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

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]+	459.15755	206.9
[M+Na]+	481.13949	212.9
[M-H]-	457.14299	210.3
[M+NH4]+	476.18409	207.5
[M+K]+	497.11343	204.5
[M+H-H2O]+	441.14753	192.1
[M+HCOO]-	503.14847	214.8
[M+CH3COO]-	517.16412	211.8
[M+Na-2H]-	479.12494	205.6
[M]+	458.14972	202.5
[M]-	458.15082	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15755

206.9

[M+Na]+

481.13949

212.9

[M-H]-

457.14299

210.3

[M+NH4]+

476.18409

207.5

[M+K]+

497.11343

204.5

[M+H-H2O]+

441.14753

192.1

[M+HCOO]-

503.14847

214.8

[M+CH3COO]-

517.16412

211.8

[M+Na-2H]-

479.12494

205.6

[M]+

458.14972

202.5

[M]-

458.15082

202.5

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

Schembl2629072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe