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 160.4
[M+Na]+ 298.01760 173.7
[M-H]- 274.02110 164.3
[M+NH4]+ 293.06220 174.3
[M+K]+ 313.99154 166.8
[M+H-H2O]+ 258.02564 146.5
[M+HCOO]- 320.02658 169.7
[M+CH3COO]- 334.04223 171.1
[M+Na-2H]- 296.00305 162.1
[M]+ 275.02783 159.8
[M]- 275.02893 159.8
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.