CID 470490

Chembl420518

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃S

SMILES

CCCNC1=CC(=NC(=N1)SCC2=CC=CC=C2)Cl

InChI

InChI=1S/C14H16ClN3S/c1-2-8-16-13-9-12(15)17-14(18-13)19-10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,16,17,18)

InChIKey

RBONDWMXFXJLNK-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-6-chloro-N-propylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 293.07535 Da
Monoisotopic Mass: 4.7
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]+	294.08263	163.2
[M+Na]+	316.06457	172.0
[M-H]-	292.06807	167.1
[M+NH4]+	311.10917	177.4
[M+K]+	332.03851	164.9
[M+H-H2O]+	276.07261	154.9
[M+HCOO]-	338.07355	176.2
[M+CH3COO]-	352.08920	174.2
[M+Na-2H]-	314.05002	166.9
[M]+	293.07480	167.4
[M]-	293.07590	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe