CID 10089170

Chembl69657

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CCOCCOCN1C2=C(CNC3=CC=CC=C3S2)C(=O)NC1=O
InChI
InChI=1S/C16H19N3O4S/c1-2-22-7-8-23-10-19-15-11(14(20)18-16(19)21)9-17-12-5-3-4-6-13(12)24-15/h3-6,17H,2,7-10H2,1H3,(H,18,20,21)
InChIKey
VMXNRJKFMMBYJG-UHFFFAOYSA-N
Compound name
1-(2-ethoxyethoxymethyl)-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

349.10962 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 177.9
[M+Na]+ 372.09884 185.3
[M-H]- 348.10234 178.0
[M+NH4]+ 367.14344 187.8
[M+K]+ 388.07278 184.2
[M+H-H2O]+ 332.10688 169.7
[M+HCOO]- 394.10782 187.4
[M+CH3COO]- 408.12347 186.1
[M+Na-2H]- 370.08429 181.3
[M]+ 349.10907 179.0
[M]- 349.11017 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.