PubChemLite - Schembl6446703 (C20H16FN7O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CS2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNN=N5

InChI

InChI=1S/C20H16FN7O3S/c21-13-4-3-11(18-23-25-26-24-18)16-15(13)12(10-22-16)17(29)20(31)28-7-5-27(6-8-28)19(30)14-2-1-9-32-14/h1-4,9-10,22H,5-8H2,(H,23,24,25,26)

InChIKey

JZHSCEGSMYMGBM-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-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]+	454.10921	197.3
[M+Na]+	476.09115	206.6
[M-H]-	452.09465	202.0
[M+NH4]+	471.13575	202.2
[M+K]+	492.06509	200.1
[M+H-H2O]+	436.09919	188.3
[M+HCOO]-	498.10013	204.2
[M+CH3COO]-	512.11578	204.4
[M+Na-2H]-	474.07660	190.6
[M]+	453.10138	197.7
[M]-	453.10248	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.10921

197.3

[M+Na]+

476.09115

206.6

[M-H]-

452.09465

202.0

[M+NH4]+

471.13575

202.2

[M+K]+

492.06509

200.1

[M+H-H2O]+

436.09919

188.3

[M+HCOO]-

498.10013

204.2

[M+CH3COO]-

512.11578

204.4

[M+Na-2H]-

474.07660

190.6

[M]+

453.10138

197.7

[M]-

453.10248

197.7

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

Schembl6446703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe