CID 453708

4'-mehept

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CC1=CC=C(C=C1)SC2=C(C(=O)NC(=O)N2COCCO)C

InChI

InChI=1S/C15H18N2O4S/c1-10-3-5-12(6-4-10)22-14-11(2)13(19)16-15(20)17(14)9-21-8-7-18/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)

InChIKey

OMBAAFSEFCJXOO-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-5-methyl-6-(4-methylphenyl)sulfanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 322.09872 Da
Monoisotopic Mass: 1.5
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]+	323.105996	171.7
[M+Na]+	345.087938	181.6
[M-H]-	321.091444	174.0
[M+NH4]+	340.132543	183.0
[M+K]+	361.061878	175.3
[M+H-H2O]+	305.095980	163.5
[M+HCOO]-	367.096921	186.0
[M+CH3COO]-	381.112571	202.0
[M+Na-2H]-	343.073386	172.0
[M]+	322.09817142	176.7
[M]-	322.09926858	176.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.