CID 470491

Chembl126162

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃OS

SMILES

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)NCCCO

InChI

InChI=1S/C14H16ClN3OS/c15-12-9-13(16-7-4-8-19)18-14(17-12)20-10-11-5-2-1-3-6-11/h1-3,5-6,9,19H,4,7-8,10H2,(H,16,17,18)

InChIKey

OFFUCUVKQBHZEU-UHFFFAOYSA-N

Compound name

3-[(2-benzylsulfanyl-6-chloropyrimidin-4-yl)amino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 309.07025 Da
Monoisotopic Mass: 4.0
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]+	310.077526	165.8
[M+Na]+	332.059468	173.9
[M-H]-	308.062974	168.4
[M+NH4]+	327.104073	178.5
[M+K]+	348.033408	166.6
[M+H-H2O]+	292.067510	157.8
[M+HCOO]-	354.068451	177.7
[M+CH3COO]-	368.084101	201.3
[M+Na-2H]-	330.044916	169.4
[M]+	309.06970142	169.6
[M]-	309.07079858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.