CID 507181

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

Structural Information

Molecular Formula
C12H6ClF2N3S
SMILES
CSC1=NC(=C(C(=N1)Cl)C#N)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C12H6ClF2N3S/c1-19-12-17-10(8(5-16)11(13)18-12)7-3-2-6(14)4-9(7)15/h2-4H,1H3
InChIKey
YFUCXNCPQDXDPG-UHFFFAOYSA-N
Compound name
4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.9939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00118 156.7
[M+Na]+ 319.98312 170.9
[M-H]- 295.98662 158.3
[M+NH4]+ 315.02772 169.9
[M+K]+ 335.95706 163.7
[M+H-H2O]+ 279.99116 141.4
[M+HCOO]- 341.99210 164.5
[M+CH3COO]- 356.00775 167.1
[M+Na-2H]- 317.96857 157.5
[M]+ 296.99335 154.3
[M]- 296.99445 154.3
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.