CID 476831

Schembl7219572

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₅S

SMILES

CC1=C(N(C(=O)NC1=O)COCCOC(=O)C)SC2=CC=CC=C2

InChI

InChI=1S/C16H18N2O5S/c1-11-14(20)17-16(21)18(10-22-8-9-23-12(2)19)15(11)24-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20,21)

InChIKey

JGEYJWLKZLPOQX-UHFFFAOYSA-N

Compound name

2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 350.09363 Da
Monoisotopic Mass: 1.7
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]+	351.10091	177.9
[M+Na]+	373.08285	186.6
[M-H]-	349.08635	181.1
[M+NH4]+	368.12745	188.2
[M+K]+	389.05679	181.7
[M+H-H2O]+	333.09089	169.0
[M+HCOO]-	395.09183	192.8
[M+CH3COO]-	409.10748	207.7
[M+Na-2H]-	371.06830	178.0
[M]+	350.09308	184.7
[M]-	350.09418	184.7

Literature stripe

literature stripe

Patent stripe

patents stripe