CID 65666

Tasuldine

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

C1=CC(=CN=C1)CSC2=NC=CC=N2

InChI

InChI=1S/C10H9N3S/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10/h1-7H,8H2

InChIKey

HMCTXMOKMWELFJ-UHFFFAOYSA-N

Compound name

2-(pyridin-3-ylmethylsulfanyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 56
Patents: 203.05171 Da
Monoisotopic Mass: 1.5
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]+	204.058986	140.3
[M+Na]+	226.040928	149.6
[M-H]-	202.044434	143.1
[M+NH4]+	221.085533	155.7
[M+K]+	242.014868	144.9
[M+H-H2O]+	186.048970	131.6
[M+HCOO]-	248.049911	157.2
[M+CH3COO]-	262.065561	152.7
[M+Na-2H]-	224.026376	147.4
[M]+	203.05116142	141.6
[M]-	203.05225858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe