CID 623101

4,6-dichloro-2-methylthio-5-phenylpyrimidine

Structural Information

Molecular Formula
C11H8Cl2N2S
SMILES
CSC1=NC(=C(C(=N1)Cl)C2=CC=CC=C2)Cl
InChI
InChI=1S/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
LMTMZMBTPXASSW-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-methylsulfanyl-5-phenylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

48
Patents

269.97852 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.98580 150.8
[M+Na]+ 292.96774 162.7
[M-H]- 268.97124 155.0
[M+NH4]+ 288.01234 166.9
[M+K]+ 308.94168 155.8
[M+H-H2O]+ 252.97578 144.2
[M+HCOO]- 314.97672 158.6
[M+CH3COO]- 328.99237 163.2
[M+Na-2H]- 290.95319 154.0
[M]+ 269.97797 155.9
[M]- 269.97907 155.9
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