PubChemLite - Schembl6442692 (C20H15BrFN7O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=C(O2)Br)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNN=N5

InChI

InChI=1S/C20H15BrFN7O4/c21-14-4-3-13(33-14)19(31)28-5-7-29(8-6-28)20(32)17(30)11-9-23-16-10(18-24-26-27-25-18)1-2-12(22)15(11)16/h1-4,9,23H,5-8H2,(H,24,25,26,27)

InChIKey

HUKZYKQDNDZFJV-UHFFFAOYSA-N

Compound name

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-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]+	516.04258	199.6
[M+Na]+	538.02452	210.1
[M-H]-	514.02802	207.1
[M+NH4]+	533.06912	204.2
[M+K]+	553.99846	199.6
[M+H-H2O]+	498.03256	196.8
[M+HCOO]-	560.03350	208.2
[M+CH3COO]-	574.04915	208.3
[M+Na-2H]-	536.00997	195.5
[M]+	515.03475	217.1
[M]-	515.03585	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.04258

199.6

[M+Na]+

538.02452

210.1

[M-H]-

514.02802

207.1

[M+NH4]+

533.06912

204.2

[M+K]+

553.99846

199.6

[M+H-H2O]+

498.03256

196.8

[M+HCOO]-

560.03350

208.2

[M+CH3COO]-

574.04915

208.3

[M+Na-2H]-

536.00997

195.5

[M]+

515.03475

217.1

[M]-

515.03585

217.1

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

Schembl6442692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe