CID 457381

Chembl107167

Structural Information

Molecular Formula
C13H10Cl2N4S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C13H10Cl2N4S/c1-5-9-11(16)18-13(17)19-12(9)20-10(5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H4,16,17,18,19)
InChIKey
YJQGTWXFPZUEAF-UHFFFAOYSA-N
Compound name
6-(3,4-dichlorophenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

324.00034 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.00762 170.0
[M+Na]+ 346.98956 184.4
[M-H]- 322.99306 175.4
[M+NH4]+ 342.03416 186.5
[M+K]+ 362.96350 175.9
[M+H-H2O]+ 306.99760 164.1
[M+HCOO]- 368.99854 179.9
[M+CH3COO]- 383.01419 182.1
[M+Na-2H]- 344.97501 170.6
[M]+ 323.99979 175.4
[M]- 324.00089 175.4
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

No patent data available for this compound.