361994-27-6 (C26H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)C(C)C5=CC=CC=C5

InChI

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

InChIKey

HIJFHRJUMZJJQF-PGMHBOJBSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-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	216.7
[M+Na]+	513.138938	224.5
[M-H]-	489.142444	224.0
[M+NH4]+	508.183543	222.1
[M+K]+	529.112878	214.8
[M+H-H2O]+	473.146980	207.2
[M+HCOO]-	535.147921	218.5
[M+CH3COO]-	549.163571	222.5
[M+Na-2H]-	511.124386	209.8
[M]+	490.14917142	215.2
[M]-	490.15026858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.156996

216.7

[M+Na]+

513.138938

224.5

[M-H]-

489.142444

224.0

[M+NH4]+

508.183543

222.1

[M+K]+

529.112878

214.8

[M+H-H2O]+

473.146980

207.2

[M+HCOO]-

535.147921

218.5

[M+CH3COO]-

549.163571

222.5

[M+Na-2H]-

511.124386

209.8

[M]+

490.14917142

215.2

[M]-

490.15026858

215.2

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

361994-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe