CID 3006123

Ethyl 4-(4-hydroxy-2-sulfanyl-pyrimidin-5-yl)oxybenzoate

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)OC2=CNC(=S)NC2=O
InChI
InChI=1S/C13H12N2O4S/c1-2-18-12(17)8-3-5-9(6-4-8)19-10-7-14-13(20)15-11(10)16/h3-7H,2H2,1H3,(H2,14,15,16,20)
InChIKey
RVFYAZFEYBAYGF-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0518 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 162.4
[M+Na]+ 315.04102 171.6
[M-H]- 291.04452 164.5
[M+NH4]+ 310.08562 174.3
[M+K]+ 331.01496 165.7
[M+H-H2O]+ 275.04906 154.5
[M+HCOO]- 337.05000 176.7
[M+CH3COO]- 351.06565 193.0
[M+Na-2H]- 313.02647 164.1
[M]+ 292.05125 164.6
[M]- 292.05235 164.6
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.