CID 3079026

Brn 3622792

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃S

SMILES

CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)C

InChI

InChI=1S/C15H16N2O3S/c1-3-19-15(18)9-21-14-8-13(16-10-17-14)20-12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3

InChIKey

QJNNZSZPPAVLPX-UHFFFAOYSA-N

Compound name

ethyl 2-[6-(4-methylphenoxy)pyrimidin-4-yl]sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.08817 Da
Monoisotopic Mass: 3.6
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]+	305.095446	168.4
[M+Na]+	327.077388	176.5
[M-H]-	303.080894	172.6
[M+NH4]+	322.121993	181.2
[M+K]+	343.051328	172.5
[M+H-H2O]+	287.085430	159.3
[M+HCOO]-	349.086371	184.6
[M+CH3COO]-	363.102021	201.7
[M+Na-2H]-	325.062836	170.6
[M]+	304.08762142	174.6
[M]-	304.08871858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.