PubChemLite - 306309-61-5 (C22H20N2O3S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C\C4=CC=CS4)/S2)C

InChI

InChI=1S/C22H20N2O3S3/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-15(28-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12+

InChIKey

ZWWCESCVUXVNGD-SFQUDFHCSA-N

Compound name

ethyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	457.07088	206.7
[M+Na]+	479.05282	219.9
[M-H]-	455.05632	215.9
[M+NH4]+	474.09742	219.5
[M+K]+	495.02676	211.2
[M+H-H2O]+	439.06086	201.6
[M+HCOO]-	501.06180	214.9
[M+CH3COO]-	515.07745	216.6
[M+Na-2H]-	477.03827	202.5
[M]+	456.06305	216.0
[M]-	456.06415	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.07088

206.7

[M+Na]+

479.05282

219.9

[M-H]-

455.05632

215.9

[M+NH4]+

474.09742

219.5

[M+K]+

495.02676

211.2

[M+H-H2O]+

439.06086

201.6

[M+HCOO]-

501.06180

214.9

[M+CH3COO]-

515.07745

216.6

[M+Na-2H]-

477.03827

202.5

[M]+

456.06305

216.0

[M]-

456.06415

216.0

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

306309-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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