CID 3024453

Brn 5587025

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₃S

SMILES

COC(=O)CSC1=NC=NC(=C1)N2CCOCC2

InChI

InChI=1S/C11H15N3O3S/c1-16-11(15)7-18-10-6-9(12-8-13-10)14-2-4-17-5-3-14/h6,8H,2-5,7H2,1H3

InChIKey

AOGPRKTUKUKIIV-UHFFFAOYSA-N

Compound name

methyl 2-(6-morpholin-4-ylpyrimidin-4-yl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.0834 Da
Monoisotopic Mass: 1.1
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]+	270.09068	158.8
[M+Na]+	292.07262	164.9
[M-H]-	268.07612	161.4
[M+NH4]+	287.11722	169.9
[M+K]+	308.04656	163.3
[M+H-H2O]+	252.08066	149.6
[M+HCOO]-	314.08160	170.0
[M+CH3COO]-	328.09725	192.7
[M+Na-2H]-	290.05807	161.3
[M]+	269.08285	160.0
[M]-	269.08395	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.