CID 452923

125056-94-2

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₄S

SMILES

CC#CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2

InChI

InChI=1S/C16H16N2O4S/c1-2-6-13-14(20)17-16(21)18(11-22-10-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,19H,9-11H2,1H3,(H,17,20,21)

InChIKey

NOHTUAUSWSCHDT-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-prop-1-ynylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 332.08307 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]+	333.090346	177.4
[M+Na]+	355.072288	188.1
[M-H]-	331.075794	177.3
[M+NH4]+	350.116893	186.4
[M+K]+	371.046228	181.1
[M+H-H2O]+	315.080330	163.0
[M+HCOO]-	377.081271	186.1
[M+CH3COO]-	391.096921	207.4
[M+Na-2H]-	353.057736	176.6
[M]+	332.08252142	175.4
[M]-	332.08361858	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe