CID 492766

Schembl6635264

Structural Information

Molecular Formula
C11H8Cl3N3S
SMILES
C1=CC(=C(C=C1Cl)Cl)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H8Cl3N3S/c12-7-2-1-6(8(13)3-7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H2,15,16,17)
InChIKey
YWDXFEGBJPHBCP-UHFFFAOYSA-N
Compound name
6-chloro-2-[(2,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

318.95044 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.95772 161.3
[M+Na]+ 341.93966 172.6
[M-H]- 317.94316 163.9
[M+NH4]+ 336.98426 175.0
[M+K]+ 357.91360 164.9
[M+H-H2O]+ 301.94770 155.3
[M+HCOO]- 363.94864 164.0
[M+CH3COO]- 377.96429 171.8
[M+Na-2H]- 339.92511 162.3
[M]+ 318.94989 165.1
[M]- 318.95099 165.1
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

patents stripe