CID 10086425

Chembl302788

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₃S

SMILES

CCOCN1C2=C(CNC3=CC=CC=C3S2)C(=O)NC1=O

InChI

InChI=1S/C14H15N3O3S/c1-2-20-8-17-13-9(12(18)16-14(17)19)7-15-10-5-3-4-6-11(10)21-13/h3-6,15H,2,7-8H2,1H3,(H,16,18,19)

InChIKey

JCJAMJYVWOINEB-UHFFFAOYSA-N

Compound name

1-(ethoxymethyl)-5,6-dihydropyrimido[4,5-b][1,5]benzothiazepine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 305.0834 Da
Monoisotopic Mass: 1.4
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]+	306.090676	167.1
[M+Na]+	328.072618	175.7
[M-H]-	304.076124	167.6
[M+NH4]+	323.117223	178.9
[M+K]+	344.046558	174.2
[M+H-H2O]+	288.080660	159.5
[M+HCOO]-	350.081601	177.1
[M+CH3COO]-	364.097251	176.3
[M+Na-2H]-	326.058066	171.2
[M]+	305.08285142	166.3
[M]-	305.08394858	166.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.