CID 6475107

Chembl340381

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃S

SMILES

C1=CC=C(C=C1)/C=C/CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C13H12ClN3S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+

InChIKey

YGSYQZYLTRZBAS-QPJJXVBHSA-N

Compound name

6-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 277.04404 Da
Monoisotopic Mass: 3.8
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]+	278.05132	159.1
[M+Na]+	300.03326	168.7
[M-H]-	276.03676	162.8
[M+NH4]+	295.07786	173.7
[M+K]+	316.00720	160.9
[M+H-H2O]+	260.04130	151.3
[M+HCOO]-	322.04224	172.1
[M+CH3COO]-	336.05789	170.3
[M+Na-2H]-	298.01871	162.3
[M]+	277.04349	161.2
[M]-	277.04459	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe