CID 470494

Chembl124703

Structural Information

Molecular Formula

C₁₅H₁₆ClN₃S

SMILES

C1CCN(C1)C2=CC(=NC(=N2)SCC3=CC=CC=C3)Cl

InChI

InChI=1S/C15H16ClN3S/c16-13-10-14(19-8-4-5-9-19)18-15(17-13)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2

InChIKey

ZNCBJHWLXGWMSJ-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-4-chloro-6-pyrrolidin-1-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 305.07535 Da
Monoisotopic Mass: 4.4
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]+	306.08263	167.9
[M+Na]+	328.06457	176.8
[M-H]-	304.06807	173.5
[M+NH4]+	323.10917	181.9
[M+K]+	344.03851	169.9
[M+H-H2O]+	288.07261	158.5
[M+HCOO]-	350.07355	177.8
[M+CH3COO]-	364.08920	178.5
[M+Na-2H]-	326.05002	167.8
[M]+	305.07480	169.2
[M]-	305.07590	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe