CID 5742622

Chembl331456

Structural Information

Molecular Formula
C13H11Cl2N5S
SMILES
CC1=C(NC2=NC(=NC(=C12)N)N)SC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C13H11Cl2N5S/c1-5-9-10(16)18-13(17)20-11(9)19-12(5)21-8-3-2-6(14)4-7(8)15/h2-4H,1H3,(H5,16,17,18,19,20)
InChIKey
KNRRSDWRVYSYQY-UHFFFAOYSA-N
Compound name
6-(2,4-dichlorophenyl)sulfanyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.01123 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.01851 172.8
[M+Na]+ 362.00045 186.7
[M-H]- 338.00395 175.6
[M+NH4]+ 357.04505 186.7
[M+K]+ 377.97439 177.3
[M+H-H2O]+ 322.00849 166.5
[M+HCOO]- 384.00943 180.0
[M+CH3COO]- 398.02508 183.5
[M+Na-2H]- 359.98590 173.1
[M]+ 339.01068 176.9
[M]- 339.01178 176.9
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.