PubChemLite - 618072-29-0 (C20H18N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=CO3)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C20H18N2O5S2/c1-12-16(19(24)27-9-8-25-2)17(14-6-4-10-28-14)22-18(23)15(29-20(22)21-12)11-13-5-3-7-26-13/h3-7,10-11,17H,8-9H2,1-2H3/b15-11-

InChIKey

BYKLUUYGMWELTD-PTNGSMBKSA-N

Compound name

2-methoxyethyl (2Z)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-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]+	431.07298	201.1
[M+Na]+	453.05492	214.1
[M-H]-	429.05842	212.9
[M+NH4]+	448.09952	215.4
[M+K]+	469.02886	210.5
[M+H-H2O]+	413.06296	197.1
[M+HCOO]-	475.06390	216.3
[M+CH3COO]-	489.07955	213.0
[M+Na-2H]-	451.04037	196.5
[M]+	430.06515	214.2
[M]-	430.06625	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.07298

201.1

[M+Na]+

453.05492

214.1

[M-H]-

429.05842

212.9

[M+NH4]+

448.09952

215.4

[M+K]+

469.02886

210.5

[M+H-H2O]+

413.06296

197.1

[M+HCOO]-

475.06390

216.3

[M+CH3COO]-

489.07955

213.0

[M+Na-2H]-

451.04037

196.5

[M]+

430.06515

214.2

[M]-

430.06625

214.2

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

618072-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe