CID 3079027

Brn 3621206

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O3S/c1-2-18-14(17)9-20-13-8-12(15-10-16-13)19-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3
InChIKey
GDGHVRVHUWTKKX-UHFFFAOYSA-N
Compound name
ethyl 2-(6-phenoxypyrimidin-4-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0725 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 164.0
[M+Na]+ 313.06172 171.7
[M-H]- 289.06522 168.0
[M+NH4]+ 308.10632 177.1
[M+K]+ 329.03566 167.9
[M+H-H2O]+ 273.06976 154.9
[M+HCOO]- 335.07070 180.6
[M+CH3COO]- 349.08635 197.6
[M+Na-2H]- 311.04717 167.4
[M]+ 290.07195 169.4
[M]- 290.07305 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.