PubChemLite - Schembl2629176 (C22H18FN7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18FN7O3/c23-15-11-25-18(16-12-26-28-27-16)19-17(15)14(10-24-19)20(31)22(33)30-8-6-29(7-9-30)21(32)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2,(H,26,27,28)

InChIKey

UGBNNVOYRQSEJI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-triazol-4-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]+	448.15278	200.5
[M+Na]+	470.13472	206.8
[M-H]-	446.13822	202.9
[M+NH4]+	465.17932	201.9
[M+K]+	486.10866	198.8
[M+H-H2O]+	430.14276	187.3
[M+HCOO]-	492.14370	207.7
[M+CH3COO]-	506.15935	205.6
[M+Na-2H]-	468.12017	196.7
[M]+	447.14495	195.8
[M]-	447.14605	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15278

200.5

[M+Na]+

470.13472

206.8

[M-H]-

446.13822

202.9

[M+NH4]+

465.17932

201.9

[M+K]+

486.10866

198.8

[M+H-H2O]+

430.14276

187.3

[M+HCOO]-

492.14370

207.7

[M+CH3COO]-

506.15935

205.6

[M+Na-2H]-

468.12017

196.7

[M]+

447.14495

195.8

[M]-

447.14605

195.8

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

Schembl2629176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe