CID 507180

Chembl5432425

Structural Information

Molecular Formula
C14H11ClFN3S
SMILES
CCCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC(=CC=C2)F
InChI
InChI=1S/C14H11ClFN3S/c1-2-6-20-14-18-12(11(8-17)13(15)19-14)9-4-3-5-10(16)7-9/h3-5,7H,2,6H2,1H3
InChIKey
YBDDWNNJHWABCB-UHFFFAOYSA-N
Compound name
4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.03464 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04192 164.1
[M+Na]+ 330.02386 176.9
[M-H]- 306.02736 166.4
[M+NH4]+ 325.06846 176.8
[M+K]+ 345.99780 169.5
[M+H-H2O]+ 290.03190 149.1
[M+HCOO]- 352.03284 172.2
[M+CH3COO]- 366.04849 174.0
[M+Na-2H]- 328.00931 165.1
[M]+ 307.03409 162.9
[M]- 307.03519 162.9
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.