PubChemLite - 357438-54-1 (C22H20N2O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C\C4=CC=CO4)/S2)C

InChI

InChI=1S/C22H20N2O4S2/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-16(29-3)10-8-14)20(25)17(30-22)12-15-6-5-11-28-15/h5-12,19H,4H2,1-3H3/b17-12+

InChIKey

HOKUKZUSWOCUAL-SFQUDFHCSA-N

Compound name

ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]+	441.09374	204.5
[M+Na]+	463.07568	217.6
[M-H]-	439.07918	215.5
[M+NH4]+	458.12028	216.6
[M+K]+	479.04962	211.9
[M+H-H2O]+	423.08372	198.6
[M+HCOO]-	485.08466	217.6
[M+CH3COO]-	499.10031	215.6
[M+Na-2H]-	461.06113	200.7
[M]+	440.08591	216.0
[M]-	440.08701	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.09374

204.5

[M+Na]+

463.07568

217.6

[M-H]-

439.07918

215.5

[M+NH4]+

458.12028

216.6

[M+K]+

479.04962

211.9

[M+H-H2O]+

423.08372

198.6

[M+HCOO]-

485.08466

217.6

[M+CH3COO]-

499.10031

215.6

[M+Na-2H]-

461.06113

200.7

[M]+

440.08591

216.0

[M]-

440.08701

216.0

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

357438-54-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe