PubChemLite - 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-[4-chloro-7-(2h-tetrazol-5-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (C19H14BrClN8O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=C(O2)Br)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNN=N5)Cl

InChI

InChI=1S/C19H14BrClN8O4/c20-12-2-1-11(33-12)18(31)28-3-5-29(6-4-28)19(32)16(30)9-7-22-14-13(9)10(21)8-23-15(14)17-24-26-27-25-17/h1-2,7-8,22H,3-6H2,(H,24,25,26,27)

InChIKey

YEUHNIXRJIMKTD-UHFFFAOYSA-N

Compound name

1-[4-(5-bromofuran-2-carbonyl)piperazin-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]+	533.00828	196.2
[M+Na]+	554.99022	207.6
[M-H]-	530.99372	203.9
[M+NH4]+	550.03482	199.9
[M+K]+	570.96416	196.9
[M+H-H2O]+	514.99826	193.5
[M+HCOO]-	576.99920	200.5
[M+CH3COO]-	591.01485	204.9
[M+Na-2H]-	552.97567	193.0
[M]+	532.00045	216.1
[M]-	532.00155	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.00828

196.2

[M+Na]+

554.99022

207.6

[M-H]-

530.99372

203.9

[M+NH4]+

550.03482

199.9

[M+K]+

570.96416

196.9

[M+H-H2O]+

514.99826

193.5

[M+HCOO]-

576.99920

200.5

[M+CH3COO]-

591.01485

204.9

[M+Na-2H]-

552.97567

193.0

[M]+

532.00045

216.1

[M]-

532.00155

216.1

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

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-[4-chloro-7-(2h-tetrazol-5-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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