CID 4201620

4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6H3Cl2N3S
SMILES
CSC1=NC(=C(C(=N1)Cl)C#N)Cl
InChI
InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKey
GLOOTGZVAHKTJS-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

218.94247 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.949746 138.3
[M+Na]+ 241.931688 152.0
[M-H]- 217.935194 139.8
[M+NH4]+ 236.976293 154.9
[M+K]+ 257.905628 147.2
[M+H-H2O]+ 201.939730 127.0
[M+HCOO]- 263.940671 143.9
[M+CH3COO]- 277.956321 196.4
[M+Na-2H]- 239.917136 141.2
[M]+ 218.94192142 138.1
[M]- 218.94301858 138.1
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

patents stripe