CID 135434815

Zinc03648136

Structural Information

Molecular Formula

C₁₆H₁₉F₂N₃O

SMILES

CCC(C)NC1=NC(=C(C(=O)N1)C)CC2=C(C=CC=C2F)F

InChI

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

InChIKey

CHOAZIZZKKJBQW-UHFFFAOYSA-N

Compound name

2-(butan-2-ylamino)-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	180.8
[M-H]-	306.142354	172.4
[M+NH4]+	325.183453	183.4
[M+K]+	346.112788	174.5
[M+H-H2O]+	290.146890	160.9
[M+HCOO]-	352.147831	189.3
[M+CH3COO]-	366.163481	209.3
[M+Na-2H]-	328.124296	172.5
[M]+	307.14908142	169.7
[M]-	307.15017858	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.