CID 5480469

Chembl17430

Structural Information

Molecular Formula
C13H11Cl2N5S
SMILES
C1=CC(=C(C=C1SCC2=CNC3=NC(=NC(=C23)N)N)Cl)Cl
InChI
InChI=1S/C13H11Cl2N5S/c14-8-2-1-7(3-9(8)15)21-5-6-4-18-12-10(6)11(16)19-13(17)20-12/h1-4H,5H2,(H5,16,17,18,19,20)
InChIKey
VHDZNWUGIADNIP-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)sulfanylmethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

339.01123 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.01851 171.2
[M+Na]+ 362.00045 184.4
[M-H]- 338.00395 173.7
[M+NH4]+ 357.04505 184.9
[M+K]+ 377.97439 175.0
[M+H-H2O]+ 322.00849 164.7
[M+HCOO]- 384.00943 178.6
[M+CH3COO]- 398.02508 181.8
[M+Na-2H]- 359.98590 172.5
[M]+ 339.01068 174.9
[M]- 339.01178 174.9
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.