CID 470532

Chembl125864

Structural Information

Molecular Formula

C₁₁H₉ClFN₃S

SMILES

C1=CC(=CC(=C1)F)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C11H9ClFN3S/c12-9-5-10(14)16-11(15-9)17-6-7-2-1-3-8(13)4-7/h1-5H,6H2,(H2,14,15,16)

InChIKey

WIKDEYYWRPXJDM-UHFFFAOYSA-N

Compound name

6-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 269.01898 Da
Monoisotopic Mass: 3.3
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]+	270.02626	152.8
[M+Na]+	292.00820	163.7
[M-H]-	268.01170	155.6
[M+NH4]+	287.05280	167.8
[M+K]+	307.98214	156.5
[M+H-H2O]+	252.01624	144.4
[M+HCOO]-	314.01718	165.1
[M+CH3COO]-	328.03283	164.6
[M+Na-2H]-	289.99365	155.7
[M]+	269.01843	154.4
[M]-	269.01953	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe