CID 470488

Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C11H8Cl2N2S
SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)Cl
InChI
InChI=1S/C11H8Cl2N2S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
OSSXOGKDVQWILL-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4,6-dichloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

269.97852 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.98580 150.7
[M+Na]+ 292.96774 161.7
[M-H]- 268.97124 154.5
[M+NH4]+ 288.01234 166.5
[M+K]+ 308.94168 154.8
[M+H-H2O]+ 252.97578 143.8
[M+HCOO]- 314.97672 158.5
[M+CH3COO]- 328.99237 162.8
[M+Na-2H]- 290.95319 154.6
[M]+ 269.97797 155.4
[M]- 269.97907 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.