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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 170.1
[M+Na]+ 344.06756 177.9
[M-H]- 320.07106 169.2
[M+NH4]+ 339.11216 180.4
[M+K]+ 360.04150 176.5
[M+H-H2O]+ 304.07560 162.5
[M+HCOO]- 366.07654 178.8
[M+CH3COO]- 380.09219 178.5
[M+Na-2H]- 342.05301 174.0
[M]+ 321.07779 169.0
[M]- 321.07889 169.0
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.