CID 135434820

2-(butylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula

C₁₆H₁₉F₂N₃O

SMILES

CCCCNC1=NC(=C(C(=O)N1)C)CC2=C(C=CC=C2F)F

InChI

InChI=1S/C16H19F2N3O/c1-3-4-8-19-16-20-14(10(2)15(22)21-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H2,19,20,21,22)

InChIKey

IVAQEAPNVUMXRT-UHFFFAOYSA-N

Compound name

2-(butylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 307.14963 Da
Monoisotopic Mass: 2.9
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]+	308.156906	171.6
[M+Na]+	330.138848	181.1
[M-H]-	306.142354	172.2
[M+NH4]+	325.183453	183.5
[M+K]+	346.112788	174.2
[M+H-H2O]+	290.146890	160.7
[M+HCOO]-	352.147831	190.3
[M+CH3COO]-	366.163481	208.3
[M+Na-2H]-	328.124296	173.6
[M]+	307.14908142	170.3
[M]-	307.15017858	170.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.