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 157.6
[M+Na]+ 299.04607 168.1
[M-H]- 275.04957 161.6
[M+NH4]+ 294.09067 173.8
[M+K]+ 315.02001 162.3
[M+H-H2O]+ 259.05411 149.9
[M+HCOO]- 321.05505 171.3
[M+CH3COO]- 335.07070 169.1
[M+Na-2H]- 297.03152 163.5
[M]+ 276.05630 157.6
[M]- 276.05740 157.6
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.