PubChemLite - Schembl6446655 (C20H15ClFN7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H15ClFN7O4/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

RIFPGPDJRUIMLZ-UHFFFAOYSA-N

Compound name

1-[4-(5-chlorofuran-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]+	472.09310	199.3
[M+Na]+	494.07504	208.3
[M-H]-	470.07854	204.0
[M+NH4]+	489.11964	201.7
[M+K]+	510.04898	202.5
[M+H-H2O]+	454.08308	187.8
[M+HCOO]-	516.08402	204.3
[M+CH3COO]-	530.09967	206.0
[M+Na-2H]-	492.06049	192.9
[M]+	471.08527	200.7
[M]-	471.08637	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.09310

199.3

[M+Na]+

494.07504

208.3

[M-H]-

470.07854

204.0

[M+NH4]+

489.11964

201.7

[M+K]+

510.04898

202.5

[M+H-H2O]+

454.08308

187.8

[M+HCOO]-

516.08402

204.3

[M+CH3COO]-

530.09967

206.0

[M+Na-2H]-

492.06049

192.9

[M]+

471.08527

200.7

[M]-

471.08637

200.7

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

Schembl6446655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe