CID 51060093

5-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-2,4,6(1h,3h,5h)-pyrimidinetrione

Structural Information

Molecular Formula
C18H14N2O3S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)C4C(=O)NC(=O)NC4=O
InChI
InChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(23)19-16)14-11-6-2-1-5-10(11)9-24-13-8-4-3-7-12(13)14/h1-8,14-15H,9H2,(H2,19,20,21,22,23)
InChIKey
YBRMFKFEGUUZJR-UHFFFAOYSA-N
Compound name
5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07978 178.5
[M+Na]+ 361.06172 184.9
[M-H]- 337.06522 182.3
[M+NH4]+ 356.10632 189.6
[M+K]+ 377.03566 182.3
[M+H-H2O]+ 321.06976 171.2
[M+HCOO]- 383.07070 185.9
[M+CH3COO]- 397.08635 186.5
[M+Na-2H]- 359.04717 179.7
[M]+ 338.07195 172.0
[M]- 338.07305 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.