CID 507182

Chembl2435484

Structural Information

Molecular Formula
C13H8ClF2N3S
SMILES
CCSC1=NC(=C(C(=N1)Cl)C#N)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C13H8ClF2N3S/c1-2-20-13-18-11(9(6-17)12(14)19-13)8-4-3-7(15)5-10(8)16/h3-5H,2H2,1H3
InChIKey
ZQLBXMCLLMAXLR-UHFFFAOYSA-N
Compound name
4-chloro-6-(2,4-difluorophenyl)-2-ethylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.00955 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01683 160.5
[M+Na]+ 333.99877 174.3
[M-H]- 310.00227 161.9
[M+NH4]+ 329.04337 173.1
[M+K]+ 349.97271 166.9
[M+H-H2O]+ 294.00681 145.0
[M+HCOO]- 356.00775 168.0
[M+CH3COO]- 370.02340 170.5
[M+Na-2H]- 331.98422 160.9
[M]+ 311.00900 158.4
[M]- 311.01010 158.4
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.