PubChemLite - 361996-53-4 (C19H21N5O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21N5O2S2/c1-12-5-4-6-24-15(12)20-16(23-9-7-21(2)8-10-23)13(17(24)25)11-14-18(26)22(3)19(27)28-14/h4-6,11H,7-10H2,1-3H3/b14-11-

InChIKey

QKHHEDLWKPLLPT-KAMYIIQDSA-N

Compound name

(5Z)-3-methyl-5-[[9-methyl-2-(4-methylpiperazin-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]+	416.12096	199.2
[M+Na]+	438.10290	210.1
[M-H]-	414.10640	203.3
[M+NH4]+	433.14750	207.4
[M+K]+	454.07684	201.0
[M+H-H2O]+	398.11094	191.1
[M+HCOO]-	460.11188	201.5
[M+CH3COO]-	474.12753	206.7
[M+Na-2H]-	436.08835	192.5
[M]+	415.11313	199.4
[M]-	415.11423	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.12096

199.2

[M+Na]+

438.10290

210.1

[M-H]-

414.10640

203.3

[M+NH4]+

433.14750

207.4

[M+K]+

454.07684

201.0

[M+H-H2O]+

398.11094

191.1

[M+HCOO]-

460.11188

201.5

[M+CH3COO]-

474.12753

206.7

[M+Na-2H]-

436.08835

192.5

[M]+

415.11313

199.4

[M]-

415.11423

199.4

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

361996-53-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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