CID 5494851

5-[(3,4-dichlorophenyl)methyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C13H11Cl2N5
SMILES
C1=CC(=C(C=C1CC2=CNC3=NC(=NC(=C23)N)N)Cl)Cl
InChI
InChI=1S/C13H11Cl2N5/c14-8-2-1-6(4-9(8)15)3-7-5-18-12-10(7)11(16)19-13(17)20-12/h1-2,4-5H,3H2,(H5,16,17,18,19,20)
InChIKey
QZEFSRUDZLCMGU-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.03915 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04643 167.7
[M+Na]+ 330.02837 180.5
[M-H]- 306.03187 169.8
[M+NH4]+ 325.07297 181.7
[M+K]+ 346.00231 171.5
[M+H-H2O]+ 290.03641 159.8
[M+HCOO]- 352.03735 179.7
[M+CH3COO]- 366.05300 178.5
[M+Na-2H]- 328.01382 171.1
[M]+ 307.03860 169.2
[M]- 307.03970 169.2
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.