CID 470487

Chembl339067

Structural Information

Molecular Formula
C12H9Cl2N3O2S
SMILES
C1OC2=C(O1)C=C(C(=C2)CSC3=NC(=CC(=N3)Cl)N)Cl
InChI
InChI=1S/C12H9Cl2N3O2S/c13-7-2-9-8(18-5-19-9)1-6(7)4-20-12-16-10(14)3-11(15)17-12/h1-3H,4-5H2,(H2,15,16,17)
InChIKey
QXNBUYBROYMKHT-UHFFFAOYSA-N
Compound name
6-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

328.97925 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.98653 170.0
[M+Na]+ 351.96847 181.9
[M-H]- 327.97197 176.1
[M+NH4]+ 347.01307 183.5
[M+K]+ 367.94241 177.6
[M+H-H2O]+ 311.97651 163.9
[M+HCOO]- 373.97745 175.9
[M+CH3COO]- 387.99310 181.5
[M+Na-2H]- 349.95392 171.8
[M]+ 328.97870 176.7
[M]- 328.97980 176.7
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