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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09068 167.1
[M+Na]+ 328.07262 175.7
[M-H]- 304.07612 167.6
[M+NH4]+ 323.11722 178.9
[M+K]+ 344.04656 174.2
[M+H-H2O]+ 288.08066 159.5
[M+HCOO]- 350.08160 177.1
[M+CH3COO]- 364.09725 176.3
[M+Na-2H]- 326.05807 171.2
[M]+ 305.08285 166.3
[M]- 305.08395 166.3
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.