CID 478078

284681-69-2

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂S

SMILES

CCC(C)OC1=CC(=O)NC(=N1)SC2=CC(=CC=C2)Cl

InChI

InChI=1S/C14H15ClN2O2S/c1-3-9(2)19-13-8-12(18)16-14(17-13)20-11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H,16,17,18)

InChIKey

KHMJZVOYEGSHAZ-UHFFFAOYSA-N

Compound name

4-butan-2-yloxy-2-(3-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.0543 Da
Monoisotopic Mass: 3.9
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]+	311.061576	165.2
[M+Na]+	333.043518	174.8
[M-H]-	309.047024	168.4
[M+NH4]+	328.088123	178.3
[M+K]+	349.017458	168.1
[M+H-H2O]+	293.051560	157.7
[M+HCOO]-	355.052501	175.3
[M+CH3COO]-	369.068151	199.8
[M+Na-2H]-	331.028966	166.3
[M]+	310.05375142	170.2
[M]-	310.05484858	170.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.