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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.079776	164.0
[M+Na]+	313.061718	171.7
[M-H]-	289.065224	168.0
[M+NH4]+	308.106323	177.1
[M+K]+	329.035658	167.9
[M+H-H2O]+	273.069760	154.9
[M+HCOO]-	335.070701	180.6
[M+CH3COO]-	349.086351	197.6
[M+Na-2H]-	311.047166	167.4
[M]+	290.07195142	169.4
[M]-	290.07304858	169.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.