CID 10060526

Pyrimidobenzothiazepine

Structural Information

Molecular Formula
C11H9N3O2S
SMILES
C1C2=C(NC(=O)NC2=O)SC3=CC=CC=C3N1
InChI
InChI=1S/C11H9N3O2S/c15-9-6-5-12-7-3-1-2-4-8(7)17-10(6)14-11(16)13-9/h1-4,12H,5H2,(H2,13,14,15,16)
InChIKey
BKAOWHRJMLKCPV-UHFFFAOYSA-N
Compound name
5,6-dihydro-1H-pyrimido[4,5-b][1,5]benzothiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.04155 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04883 151.6
[M+Na]+ 270.03077 160.7
[M-H]- 246.03427 151.1
[M+NH4]+ 265.07537 164.9
[M+K]+ 286.00471 158.2
[M+H-H2O]+ 230.03881 145.0
[M+HCOO]- 292.03975 161.1
[M+CH3COO]- 306.05540 161.4
[M+Na-2H]- 268.01622 157.3
[M]+ 247.04100 146.7
[M]- 247.04210 146.7
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.