CID 5481065

Chembl17873

Structural Information

Molecular Formula
C13H12Cl2N6
SMILES
C1=CC(=C(C=C1NCC2=CNC3=NC(=NC(=C23)N)N)Cl)Cl
InChI
InChI=1S/C13H12Cl2N6/c14-8-2-1-7(3-9(8)15)18-4-6-5-19-12-10(6)11(16)20-13(17)21-12/h1-3,5,18H,4H2,(H5,16,17,19,20,21)
InChIKey
MPZHQRSLIZAXJT-UHFFFAOYSA-N
Compound name
5-[(3,4-dichloroanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

322.05005 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05733 170.8
[M+Na]+ 345.03927 182.7
[M-H]- 321.04277 172.9
[M+NH4]+ 340.08387 183.8
[M+K]+ 361.01321 173.8
[M+H-H2O]+ 305.04731 162.7
[M+HCOO]- 367.04825 183.9
[M+CH3COO]- 381.06390 181.1
[M+Na-2H]- 343.02472 174.9
[M]+ 322.04950 171.8
[M]- 322.05060 171.8
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