CID 135419067

Maybridge4_003424

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

CC(C)(C)C(=O)CSC1=NC(=CC(=O)N1)COC

InChI

InChI=1S/C12H18N2O3S/c1-12(2,3)9(15)7-18-11-13-8(6-17-4)5-10(16)14-11/h5H,6-7H2,1-4H3,(H,13,14,16)

InChIKey

LEUUXGQLFCEHFI-UHFFFAOYSA-N

Compound name

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 270.10382 Da
Monoisotopic Mass: 1.0
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]+	271.111096	161.4
[M+Na]+	293.093038	169.5
[M-H]-	269.096544	161.3
[M+NH4]+	288.137643	175.4
[M+K]+	309.066978	165.8
[M+H-H2O]+	253.101080	154.5
[M+HCOO]-	315.102021	174.1
[M+CH3COO]-	329.117671	194.1
[M+Na-2H]-	291.078486	162.7
[M]+	270.10327142	166.1
[M]-	270.10436858	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe