CID 5480465

Chembl278013

Structural Information

Molecular Formula
C14H14Cl2N6
SMILES
CN(CC1=CNC2=NC(=NC(=C12)N)N)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H14Cl2N6/c1-22(8-2-3-9(15)10(16)4-8)6-7-5-19-13-11(7)12(17)20-14(18)21-13/h2-5H,6H2,1H3,(H5,17,18,19,20,21)
InChIKey
DEJUCXRVXKXTCH-UHFFFAOYSA-N
Compound name
5-[(3,4-dichloro-N-methylanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

336.0657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07298 175.9
[M+Na]+ 359.05492 187.4
[M-H]- 335.05842 179.3
[M+NH4]+ 354.09952 189.0
[M+K]+ 375.02886 179.7
[M+H-H2O]+ 319.06296 167.4
[M+HCOO]- 381.06390 189.2
[M+CH3COO]- 395.07955 186.3
[M+Na-2H]- 357.04037 178.8
[M]+ 336.06515 178.5
[M]- 336.06625 178.5
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

No patent data available for this compound.