CID 3097577

219806-93-6

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)OC)C(=O)C

InChI

InChI=1S/C14H16N2O2S/c1-8-12(9(2)17)13(16-14(19)15-8)10-4-6-11(18-3)7-5-10/h4-7,13H,1-3H3,(H2,15,16,19)

InChIKey

IWHNPRGYLDOPCY-UHFFFAOYSA-N

Compound name

1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 276.09326 Da
Monoisotopic Mass: 1.4
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]+	277.100536	162.4
[M+Na]+	299.082478	170.1
[M-H]-	275.085984	163.9
[M+NH4]+	294.127083	175.3
[M+K]+	315.056418	163.9
[M+H-H2O]+	259.090520	155.0
[M+HCOO]-	321.091461	172.9
[M+CH3COO]-	335.107111	194.8
[M+Na-2H]-	297.067926	160.8
[M]+	276.09271142	160.6
[M]-	276.09380858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe