CID 10448740

Chembl69934

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₄S

SMILES

C1C2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3N1

InChI

InChI=1S/C14H15N3O4S/c18-5-6-21-8-17-13-9(12(19)16-14(17)20)7-15-10-3-1-2-4-11(10)22-13/h1-4,15,18H,5-8H2,(H,16,19,20)

InChIKey

XTDACJNTXWRVFO-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-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: 321.07834 Da
Monoisotopic Mass: 0.3
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]+	322.085616	170.1
[M+Na]+	344.067558	177.9
[M-H]-	320.071064	169.2
[M+NH4]+	339.112163	180.4
[M+K]+	360.041498	176.5
[M+H-H2O]+	304.075600	162.5
[M+HCOO]-	366.076541	178.8
[M+CH3COO]-	380.092191	178.5
[M+Na-2H]-	342.053006	174.0
[M]+	321.07779142	169.0
[M]-	321.07888858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.