CID 3073829

153004-52-5

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]+ 277.064126 157.6
[M+Na]+ 299.046068 168.1
[M-H]- 275.049574 161.6
[M+NH4]+ 294.090673 173.8
[M+K]+ 315.020008 162.3
[M+H-H2O]+ 259.054110 149.9
[M+HCOO]- 321.055051 171.3
[M+CH3COO]- 335.070701 169.1
[M+Na-2H]- 297.031516 163.5
[M]+ 276.05630142 157.6
[M]- 276.05739858 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.