PubChemLite - 361994-05-0 (C19H20N4O2S2)

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

InChI

InChI=1S/C19H20N4O2S2/c1-12-6-9-22(10-7-12)16-13(11-14-18(25)21(2)19(26)27-14)17(24)23-8-4-3-5-15(23)20-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3/b14-11-

InChIKey

RXTDCHDINNUTLH-KAMYIIQDSA-N

Compound name

(5Z)-3-methyl-5-[[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]+	401.11006	194.2
[M+Na]+	423.09200	204.3
[M-H]-	399.09550	199.3
[M+NH4]+	418.13660	204.1
[M+K]+	439.06594	195.6
[M+H-H2O]+	383.10004	186.3
[M+HCOO]-	445.10098	197.9
[M+CH3COO]-	459.11663	202.2
[M+Na-2H]-	421.07745	188.5
[M]+	400.10223	193.6
[M]-	400.10333	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.11006

194.2

[M+Na]+

423.09200

204.3

[M-H]-

399.09550

199.3

[M+NH4]+

418.13660

204.1

[M+K]+

439.06594

195.6

[M+H-H2O]+

383.10004

186.3

[M+HCOO]-

445.10098

197.9

[M+CH3COO]-

459.11663

202.2

[M+Na-2H]-

421.07745

188.5

[M]+

400.10223

193.6

[M]-

400.10333

193.6

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

361994-05-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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