PubChemLite - Schembl2629088 (C21H18N8O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CSN=N4)C5=NC=CN=C5

InChI

InChI=1S/C21H18N8O4S/c1-33-15-10-25-17(13-9-22-2-3-23-13)18-16(15)12(8-24-18)19(30)21(32)29-6-4-28(5-7-29)20(31)14-11-34-27-26-14/h2-3,8-11,24H,4-7H2,1H3

InChIKey

UBYSHOIDYYTADK-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(thiadiazole-4-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]+	479.12448	204.6
[M+Na]+	501.10642	212.6
[M-H]-	477.10992	209.1
[M+NH4]+	496.15102	205.4
[M+K]+	517.08036	206.2
[M+H-H2O]+	461.11446	194.4
[M+HCOO]-	523.11540	209.8
[M+CH3COO]-	537.13105	210.4
[M+Na-2H]-	499.09187	200.9
[M]+	478.11665	206.5
[M]-	478.11775	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12448

204.6

[M+Na]+

501.10642

212.6

[M-H]-

477.10992

209.1

[M+NH4]+

496.15102

205.4

[M+K]+

517.08036

206.2

[M+H-H2O]+

461.11446

194.4

[M+HCOO]-

523.11540

209.8

[M+CH3COO]-

537.13105

210.4

[M+Na-2H]-

499.09187

200.9

[M]+

478.11665

206.5

[M]-

478.11775

206.5

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

Schembl2629088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe