53788-22-0 (C20H20ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=NC=CC(=C5C=C4)Cl)SCCS3

InChI

InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-3-2-12-13(21)4-5-22-17(12)23-14/h2-5,19H,6-11H2,1H3

InChIKey

OIAAFSAXPFVVDQ-UHFFFAOYSA-N

Compound name

[6-(5-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate

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]+	478.076876	203.7
[M+Na]+	500.058818	211.9
[M-H]-	476.062324	207.6
[M+NH4]+	495.103423	210.4
[M+K]+	516.032758	205.0
[M+H-H2O]+	460.066860	195.6
[M+HCOO]-	522.067801	198.9
[M+CH3COO]-	536.083451	209.7
[M+Na-2H]-	498.044266	200.3
[M]+	477.06905142	205.2
[M]-	477.07014858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.076876

203.7

[M+Na]+

500.058818

211.9

[M-H]-

476.062324

207.6

[M+NH4]+

495.103423

210.4

[M+K]+

516.032758

205.0

[M+H-H2O]+

460.066860

195.6

[M+HCOO]-

522.067801

198.9

[M+CH3COO]-

536.083451

209.7

[M+Na-2H]-

498.044266

200.3

[M]+

477.06905142

205.2

[M]-

477.07014858

205.2

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

53788-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe