PubChemLite - Schembl6445809 (C21H17BrFN7O4)

Structural Information

Molecular Formula

SMILES

CN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=C(O5)Br

InChI

InChI=1S/C21H17BrFN7O4/c1-28-26-19(25-27-28)11-2-3-13(23)16-12(10-24-17(11)16)18(31)21(33)30-8-6-29(7-9-30)20(32)14-4-5-15(22)34-14/h2-5,10,24H,6-9H2,1H3

InChIKey

JKRKJCOREGRGIT-UHFFFAOYSA-N

Compound name

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-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]+	530.05824	204.8
[M+Na]+	552.04018	216.2
[M-H]-	528.04368	213.7
[M+NH4]+	547.08478	209.7
[M+K]+	568.01412	206.0
[M+H-H2O]+	512.04822	201.9
[M+HCOO]-	574.04916	214.4
[M+CH3COO]-	588.06481	213.9
[M+Na-2H]-	550.02563	199.8
[M]+	529.05041	224.4
[M]-	529.05151	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.05824

204.8

[M+Na]+

552.04018

216.2

[M-H]-

528.04368

213.7

[M+NH4]+

547.08478

209.7

[M+K]+

568.01412

206.0

[M+H-H2O]+

512.04822

201.9

[M+HCOO]-

574.04916

214.4

[M+CH3COO]-

588.06481

213.9

[M+Na-2H]-

550.02563

199.8

[M]+

529.05041

224.4

[M]-

529.05151

224.4

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

Schembl6445809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe