CID 3489993

609795-80-4

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₃S

SMILES

CCC1=CC=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OC(C)C

InChI

InChI=1S/C20H24N2O3S/c1-5-14-6-8-15(9-7-14)18-17(19(24)25-12(2)3)13(4)21-20-22(18)16(23)10-11-26-20/h6-9,12,18H,5,10-11H2,1-4H3

InChIKey

LABFHIJXDBVOEM-UHFFFAOYSA-N

Compound name

propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.15076 Da
Monoisotopic Mass: 3.5
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]+	373.158036	187.7
[M+Na]+	395.139978	194.1
[M-H]-	371.143484	191.9
[M+NH4]+	390.184583	198.8
[M+K]+	411.113918	189.4
[M+H-H2O]+	355.148020	178.7
[M+HCOO]-	417.148961	196.6
[M+CH3COO]-	431.164611	219.2
[M+Na-2H]-	393.125426	185.1
[M]+	372.15021142	190.2
[M]-	372.15130858	190.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.