CID 1475543

128640-74-4

Structural Information

Molecular Formula
C13H10ClN3S
SMILES
CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)Cl)C#N
InChI
InChI=1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3
InChIKey
ASPBFSRVAPVCDU-UHFFFAOYSA-N
Compound name
4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

275.02838 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03566 154.9
[M+Na]+ 298.01760 170.9
[M+NH4]+ 293.06220 160.7
[M+K]+ 313.99154 157.9
[M-H]- 274.02110 152.0
[M+Na-2H]- 296.00305 161.3
[M]+ 275.02783 156.5
[M]- 275.02893 156.5
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.