CID 10067266

Chembl410036

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CC(=O)OCCOCN1C2=C(CNC3=CC=CC=C3S2)C(=O)NC1=O
InChI
InChI=1S/C16H17N3O5S/c1-10(20)24-7-6-23-9-19-15-11(14(21)18-16(19)22)8-17-12-4-2-3-5-13(12)25-15/h2-5,17H,6-9H2,1H3,(H,18,21,22)
InChIKey
LCENMXWQFRZZPK-UHFFFAOYSA-N
Compound name
2-[(2,4-dioxo-5,6-dihydropyrimido[4,5-b][1,5]benzothiazepin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.0889 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 179.7
[M+Na]+ 386.07812 186.7
[M-H]- 362.08162 179.9
[M+NH4]+ 381.12272 188.8
[M+K]+ 402.05206 186.5
[M+H-H2O]+ 346.08616 171.6
[M+HCOO]- 408.08710 188.5
[M+CH3COO]- 422.10275 208.5
[M+Na-2H]- 384.06357 182.4
[M]+ 363.08835 180.9
[M]- 363.08945 180.9
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.