CID 135402794

Thio-dabo 7e

Structural Information

Molecular Formula

C₁₆H₁₈N₂OS

SMILES

C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=CC=CC=C3

InChI

InChI=1S/C16H18N2OS/c19-15-11-13(10-12-6-2-1-3-7-12)17-16(18-15)20-14-8-4-5-9-14/h1-3,6-7,11,14H,4-5,8-10H2,(H,17,18,19)

InChIKey

ZSADJBJPPHGDEA-UHFFFAOYSA-N

Compound name

4-benzyl-2-cyclopentylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 286.11398 Da
Monoisotopic Mass: 3.4
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]+	287.12126	165.1
[M+Na]+	309.10320	172.6
[M-H]-	285.10670	170.8
[M+NH4]+	304.14780	179.6
[M+K]+	325.07714	166.1
[M+H-H2O]+	269.11124	156.6
[M+HCOO]-	331.11218	179.7
[M+CH3COO]-	345.12783	175.7
[M+Na-2H]-	307.08865	164.9
[M]+	286.11343	163.4
[M]-	286.11453	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe