CID 507186

Chembl5395886

Structural Information

Molecular Formula
C12H10ClN3OS
SMILES
CCCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CO2
InChI
InChI=1S/C12H10ClN3OS/c1-2-6-18-12-15-10(9-4-3-5-17-9)8(7-14)11(13)16-12/h3-5H,2,6H2,1H3
InChIKey
MEKWXGMTQYHUDQ-UHFFFAOYSA-N
Compound name
4-chloro-6-(furan-2-yl)-2-propylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

279.02332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03060 160.4
[M+Na]+ 302.01254 173.6
[M-H]- 278.01604 164.7
[M+NH4]+ 297.05714 174.5
[M+K]+ 317.98648 168.6
[M+H-H2O]+ 262.02058 146.4
[M+HCOO]- 324.02152 170.2
[M+CH3COO]- 338.03717 171.5
[M+Na-2H]- 299.99799 161.4
[M]+ 279.02277 161.7
[M]- 279.02387 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.