CID 507183

4-chloro-6-(2,4-difluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C14H10ClF2N3S
SMILES
CCCSC1=NC(=C(C(=N1)Cl)C#N)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C14H10ClF2N3S/c1-2-5-21-14-19-12(10(7-18)13(15)20-14)9-4-3-8(16)6-11(9)17/h3-4,6H,2,5H2,1H3
InChIKey
WTMRYRYOBAXFOI-UHFFFAOYSA-N
Compound name
4-chloro-6-(2,4-difluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03248 164.2
[M+Na]+ 348.01442 177.7
[M-H]- 324.01792 165.5
[M+NH4]+ 343.05902 176.4
[M+K]+ 363.98836 170.1
[M+H-H2O]+ 308.02246 148.6
[M+HCOO]- 370.02340 171.4
[M+CH3COO]- 384.03905 173.9
[M+Na-2H]- 345.99987 164.2
[M]+ 325.02465 162.5
[M]- 325.02575 162.5
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.