CID 470501

214417-53-5

Structural Information

Molecular Formula

C₁₂H₁₃N₃S

SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)N

InChI

InChI=1S/C12H13N3S/c1-9-7-11(13)15-12(14-9)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15)

InChIKey

UNIQGWYGYQXIEY-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-6-methylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 231.08302 Da
Monoisotopic Mass: 2.6
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]+	232.09030	149.5
[M+Na]+	254.07224	158.7
[M-H]-	230.07574	153.5
[M+NH4]+	249.11684	165.1
[M+K]+	270.04618	153.1
[M+H-H2O]+	214.08028	141.2
[M+HCOO]-	276.08122	167.3
[M+CH3COO]-	290.09687	161.6
[M+Na-2H]-	252.05769	153.7
[M]+	231.08247	150.1
[M]-	231.08357	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe