CID 470531

6-chloro-2-[[(3-chlorophenyl)methyl]thio]-4-pyrimidinamine

Structural Information

Molecular Formula
C11H9Cl2N3S
SMILES
C1=CC(=CC(=C1)Cl)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H9Cl2N3S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)
InChIKey
XLZPAEFOPLTJNT-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

284.9894 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.99668 156.0
[M+Na]+ 307.97862 166.9
[M-H]- 283.98212 159.5
[M+NH4]+ 303.02322 170.8
[M+K]+ 323.95256 159.4
[M+H-H2O]+ 267.98666 149.2
[M+HCOO]- 329.98760 164.1
[M+CH3COO]- 344.00325 167.5
[M+Na-2H]- 305.96407 158.7
[M]+ 284.98885 159.5
[M]- 284.98995 159.5
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