CID 478076

284681-81-8

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CCC(C)OC1=CC(=O)NC(=N1)S(=O)(=O)C2=CC=CC(=C2)C

InChI

InChI=1S/C15H18N2O4S/c1-4-11(3)21-14-9-13(18)16-15(17-14)22(19,20)12-7-5-6-10(2)8-12/h5-9,11H,4H2,1-3H3,(H,16,17,18)

InChIKey

QBKCURRLEMEXDQ-UHFFFAOYSA-N

Compound name

4-butan-2-yloxy-2-(3-methylphenyl)sulfonyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 322.09872 Da
Monoisotopic Mass: 2.4
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]+	323.105996	172.1
[M+Na]+	345.087938	181.0
[M-H]-	321.091444	175.5
[M+NH4]+	340.132543	183.5
[M+K]+	361.061878	176.1
[M+H-H2O]+	305.095980	164.0
[M+HCOO]-	367.096921	185.6
[M+CH3COO]-	381.112571	202.4
[M+Na-2H]-	343.073386	174.2
[M]+	322.09817142	176.4
[M]-	322.09926858	176.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.