PubChemLite - 374613-58-8 (C21H23N5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC=C)N4CCN(CC4)C

InChI

InChI=1S/C21H23N5O2S2/c1-4-7-26-20(28)16(30-21(26)29)13-15-18(24-11-9-23(3)10-12-24)22-17-14(2)6-5-8-25(17)19(15)27/h4-6,8,13H,1,7,9-12H2,2-3H3/b16-13-

InChIKey

NIJNVBDCJXZAMS-SSZFMOIBSA-N

Compound name

(5Z)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-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]+	442.13658	206.5
[M+Na]+	464.11852	216.6
[M-H]-	440.12202	210.2
[M+NH4]+	459.16312	213.4
[M+K]+	480.09246	206.6
[M+H-H2O]+	424.12656	198.1
[M+HCOO]-	486.12750	208.3
[M+CH3COO]-	500.14315	213.1
[M+Na-2H]-	462.10397	199.0
[M]+	441.12875	206.5
[M]-	441.12985	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.13658

206.5

[M+Na]+

464.11852

216.6

[M-H]-

440.12202

210.2

[M+NH4]+

459.16312

213.4

[M+K]+

480.09246

206.6

[M+H-H2O]+

424.12656

198.1

[M+HCOO]-

486.12750

208.3

[M+CH3COO]-

500.14315

213.1

[M+Na-2H]-

462.10397

199.0

[M]+

441.12875

206.5

[M]-

441.12985

206.5

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

374613-58-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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