CID 3073829

5-(3,4-dihydro-2h-1-benzothiopyran-4-yl)-4(1h)-pyrimidinone s,s-dioxide

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2C1C3=CN=CNC3=O
InChI
InChI=1S/C13H12N2O3S/c16-13-11(7-14-8-15-13)9-5-6-19(17,18)12-4-2-1-3-10(9)12/h1-4,7-9H,5-6H2,(H,14,15,16)
InChIKey
LUTJILCNBNDOMZ-UHFFFAOYSA-N
Compound name
5-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05685 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 157.8
[M+Na]+ 299.04607 172.5
[M+NH4]+ 294.09067 167.0
[M+K]+ 315.02001 161.7
[M-H]- 275.04957 160.6
[M+Na-2H]- 297.03152 166.6
[M]+ 276.05630 161.3
[M]- 276.05740 161.3
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.