CID 135402739

255898-11-4

Structural Information

Molecular Formula

C₁₇H₁₈F₂N₂OS

SMILES

CC(C1=CC(=O)NC(=N1)SC2CCCC2)C3=C(C=CC=C3F)F

InChI

InChI=1S/C17H18F2N2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)

InChIKey

CHBMGMAGCOPBHF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 7
Patents: 336.11078 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]+	337.11806	174.6
[M+Na]+	359.10000	183.0
[M-H]-	335.10350	178.2
[M+NH4]+	354.14460	187.4
[M+K]+	375.07394	175.9
[M+H-H2O]+	319.10804	164.6
[M+HCOO]-	381.10898	185.6
[M+CH3COO]-	395.12463	184.1
[M+Na-2H]-	357.08545	170.5
[M]+	336.11023	171.6
[M]-	336.11133	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe