CID 135402751

Q9lk8r766m

Structural Information

Molecular Formula

C₁₆H₁₆F₂N₂OS

SMILES

C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F

InChI

InChI=1S/C16H16F2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)

InChIKey

WMKOEFVRYISNHD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 322.09515 Da
Monoisotopic Mass: 3.6
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]+	323.10243	170.3
[M+Na]+	345.08437	179.5
[M-H]-	321.08787	173.9
[M+NH4]+	340.12897	183.8
[M+K]+	361.05831	172.0
[M+H-H2O]+	305.09241	160.2
[M+HCOO]-	367.09335	182.7
[M+CH3COO]-	381.10900	180.3
[M+Na-2H]-	343.06982	167.6
[M]+	322.09460	167.5
[M]-	322.09570	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe