PubChemLite - 361994-42-5 (C20H22N4O2S2)

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)C

InChI

InChI=1S/C20H22N4O2S2/c1-12-6-9-23(10-7-12)17-14(11-15-19(26)22(3)20(27)28-15)18(25)24-8-4-5-13(2)16(24)21-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b15-11-

InChIKey

DQRKBSKIVVZSBW-PTNGSMBKSA-N

Compound name

(5Z)-3-methyl-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]+	415.12568	198.6
[M+Na]+	437.10762	208.8
[M-H]-	413.11112	203.7
[M+NH4]+	432.15222	208.1
[M+K]+	453.08156	199.9
[M+H-H2O]+	397.11566	190.7
[M+HCOO]-	459.11660	201.7
[M+CH3COO]-	473.13225	206.4
[M+Na-2H]-	435.09307	191.7
[M]+	414.11785	198.6
[M]-	414.11895	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.12568

198.6

[M+Na]+

437.10762

208.8

[M-H]-

413.11112

203.7

[M+NH4]+

432.15222

208.1

[M+K]+

453.08156

199.9

[M+H-H2O]+

397.11566

190.7

[M+HCOO]-

459.11660

201.7

[M+CH3COO]-

473.13225

206.4

[M+Na-2H]-

435.09307

191.7

[M]+

414.11785

198.6

[M]-

414.11895

198.6

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

361994-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe