361994-62-9 (C26H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5

InChI

InChI=1S/C26H26N4O2S2/c1-17-10-13-28(14-11-17)23-20(24(31)29-12-6-7-18(2)22(29)27-23)15-21-25(32)30(26(33)34-21)16-19-8-4-3-5-9-19/h3-9,12,15,17H,10-11,13-14,16H2,1-2H3/b21-15-

InChIKey

MITDRDNQSXFYGC-QNGOZBTKSA-N

Compound name

(5Z)-3-benzyl-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	491.156996	218.5
[M+Na]+	513.138938	227.5
[M-H]-	489.142444	226.0
[M+NH4]+	508.183543	224.2
[M+K]+	529.112878	217.0
[M+H-H2O]+	473.146980	208.8
[M+HCOO]-	535.147921	221.2
[M+CH3COO]-	549.163571	224.6
[M+Na-2H]-	511.124386	211.4
[M]+	490.14917142	217.8
[M]-	490.15026858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.156996

218.5

[M+Na]+

513.138938

227.5

[M-H]-

489.142444

226.0

[M+NH4]+

508.183543

224.2

[M+K]+

529.112878

217.0

[M+H-H2O]+

473.146980

208.8

[M+HCOO]-

535.147921

221.2

[M+CH3COO]-

549.163571

224.6

[M+Na-2H]-

511.124386

211.4

[M]+

490.14917142

217.8

[M]-

490.15026858

217.8

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

361994-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe