CID 3078851

122945-89-5

Structural Information

Molecular Formula

C₁₈H₁₈BrN₅OS

SMILES

C1=CC(=C(N=C1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=NC=C3)Br

InChI

InChI=1S/C18H18BrN5OS/c19-15-2-1-5-21-16(15)12-26-9-8-22-18-23-11-14(17(25)24-18)10-13-3-6-20-7-4-13/h1-7,11H,8-10,12H2,(H2,22,23,24,25)

InChIKey

MHYLRSCNIOCCDP-UHFFFAOYSA-N

Compound name

2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 431.04153 Da
Monoisotopic Mass: 1.8
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]+	432.048806	176.9
[M+Na]+	454.030748	187.8
[M-H]-	430.034254	182.6
[M+NH4]+	449.075353	185.2
[M+K]+	470.004688	171.6
[M+H-H2O]+	414.038790	173.4
[M+HCOO]-	476.039731	189.3
[M+CH3COO]-	490.055381	187.4
[M+Na-2H]-	452.016196	183.2
[M]+	431.04098142	196.7
[M]-	431.04207858	196.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe