PubChemLite - Schembl2629076 (C21H17ClN8O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNN=N5)Cl

InChI

InChI=1S/C21H17ClN8O3/c22-14-11-24-17(19-25-27-28-26-19)16-15(14)13(10-23-16)18(31)21(33)30-8-6-29(7-9-30)20(32)12-4-2-1-3-5-12/h1-5,10-11,23H,6-9H2,(H,25,26,27,28)

InChIKey

QXGBWPPCCYMNJZ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(2H-tetrazol-5-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]+	465.11848	201.0
[M+Na]+	487.10042	208.0
[M-H]-	463.10392	203.3
[M+NH4]+	482.14502	201.2
[M+K]+	503.07436	199.8
[M+H-H2O]+	447.10846	187.8
[M+HCOO]-	509.10940	203.5
[M+CH3COO]-	523.12505	205.9
[M+Na-2H]-	485.08587	197.8
[M]+	464.11065	199.2
[M]-	464.11175	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11848

201.0

[M+Na]+

487.10042

208.0

[M-H]-

463.10392

203.3

[M+NH4]+

482.14502

201.2

[M+K]+

503.07436

199.8

[M+H-H2O]+

447.10846

187.8

[M+HCOO]-

509.10940

203.5

[M+CH3COO]-

523.12505

205.9

[M+Na-2H]-

485.08587

197.8

[M]+

464.11065

199.2

[M]-

464.11175

199.2

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

Schembl2629076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe