CID 3153551

617698-49-4

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₆S

SMILES

CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC(=C(C=C3)OC(=O)C)OC

InChI

InChI=1S/C20H22N2O6S/c1-6-15-18(24)22-17(16(19(25)27-5)10(2)21-20(22)29-15)12-7-8-13(28-11(3)23)14(9-12)26-4/h7-9,15,17H,6H2,1-5H3

InChIKey

KNWAKBGUWLXKFF-UHFFFAOYSA-N

Compound name

methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 418.11984 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

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]+	419.127116	196.5
[M+Na]+	441.109058	205.0
[M-H]-	417.112564	202.2
[M+NH4]+	436.153663	207.9
[M+K]+	457.082998	202.1
[M+H-H2O]+	401.117100	189.0
[M+HCOO]-	463.118041	208.4
[M+CH3COO]-	477.133691	226.3
[M+Na-2H]-	439.094506	191.7
[M]+	418.11929142	205.8
[M]-	418.12038858	205.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.