CID 453696

2'-meohept

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₅S

SMILES

CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2OC

InChI

InChI=1S/C15H18N2O5S/c1-10-13(19)16-15(20)17(9-22-8-7-18)14(10)23-12-6-4-3-5-11(12)21-2/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)

InChIKey

UWJSDUZCLIJBEE-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-6-(2-methoxyphenyl)sulfanyl-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 338.09363 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]+	339.10091	174.5
[M+Na]+	361.08285	184.0
[M-H]-	337.08635	176.8
[M+NH4]+	356.12745	185.0
[M+K]+	377.05679	178.5
[M+H-H2O]+	321.09089	166.0
[M+HCOO]-	383.09183	189.0
[M+CH3COO]-	397.10748	204.2
[M+Na-2H]-	359.06830	175.1
[M]+	338.09308	180.9
[M]-	338.09418	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe