PubChemLite - Schembl2629070 (C22H17FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NOC=N5)F

InChI

InChI=1S/C22H17FN6O4/c23-15-11-25-18(20-26-12-33-27-20)17-16(15)14(10-24-17)19(30)22(32)29-8-6-28(7-9-29)21(31)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2

InChIKey

KCYKPFKTQGOLFI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,2,4-oxadiazol-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]+	449.13680	200.2
[M+Na]+	471.11874	207.0
[M-H]-	447.12224	205.5
[M+NH4]+	466.16334	202.1
[M+K]+	487.09268	201.5
[M+H-H2O]+	431.12678	187.4
[M+HCOO]-	493.12772	209.3
[M+CH3COO]-	507.14337	206.6
[M+Na-2H]-	469.10419	196.6
[M]+	448.12897	198.4
[M]-	448.13007	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.13680

200.2

[M+Na]+

471.11874

207.0

[M-H]-

447.12224

205.5

[M+NH4]+

466.16334

202.1

[M+K]+

487.09268

201.5

[M+H-H2O]+

431.12678

187.4

[M+HCOO]-

493.12772

209.3

[M+CH3COO]-

507.14337

206.6

[M+Na-2H]-

469.10419

196.6

[M]+

448.12897

198.4

[M]-

448.13007

198.4

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

Schembl2629070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe