CID 507184

137447-07-5

Structural Information

Molecular Formula

C₁₀H₆ClN₃OS

SMILES

CSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CO2

InChI

InChI=1S/C10H6ClN3OS/c1-16-10-13-8(7-3-2-4-15-7)6(5-12)9(11)14-10/h2-4H,1H3

InChIKey

ORQKYNZYPVDJGX-UHFFFAOYSA-N

Compound name

4-chloro-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 250.992 Da
Monoisotopic Mass: 2.5
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]+	251.99928	152.7
[M+Na]+	273.98122	166.7
[M-H]-	249.98472	157.4
[M+NH4]+	269.02582	167.9
[M+K]+	289.95516	162.2
[M+H-H2O]+	233.98926	139.1
[M+HCOO]-	295.99020	163.2
[M+CH3COO]-	310.00585	164.6
[M+Na-2H]-	271.96667	154.6
[M]+	250.99145	153.4
[M]-	250.99255	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe