374097-55-9 (C23H26N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC5CCCO5

InChI

InChI=1S/C23H26N4O3S2/c1-15-7-10-25(11-8-15)20-17(21(28)26-9-3-2-6-19(26)24-20)13-18-22(29)27(23(31)32-18)14-16-5-4-12-30-16/h2-3,6,9,13,15-16H,4-5,7-8,10-12,14H2,1H3/b18-13-

InChIKey

ANMXAIKGHWJNJF-AQTBWJFISA-N

Compound name

(5Z)-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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]+	471.151896	211.9
[M+Na]+	493.133838	220.0
[M-H]-	469.137344	220.5
[M+NH4]+	488.178443	219.2
[M+K]+	509.107778	213.2
[M+H-H2O]+	453.141880	204.8
[M+HCOO]-	515.142821	213.9
[M+CH3COO]-	529.158471	218.7
[M+Na-2H]-	491.119286	202.4
[M]+	470.14407142	210.7
[M]-	470.14516858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.151896

211.9

[M+Na]+

493.133838

220.0

[M-H]-

469.137344

220.5

[M+NH4]+

488.178443

219.2

[M+K]+

509.107778

213.2

[M+H-H2O]+

453.141880

204.8

[M+HCOO]-

515.142821

213.9

[M+CH3COO]-

529.158471

218.7

[M+Na-2H]-

491.119286

202.4

[M]+

470.14407142

210.7

[M]-

470.14516858

210.7

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

374097-55-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe