CID 468711

Chembl274278

Structural Information

Molecular Formula
C13H11Cl2N5O
SMILES
C1=CC(=C(C=C1NCC2=COC3=NC(=NC(=C23)N)N)Cl)Cl
InChI
InChI=1S/C13H11Cl2N5O/c14-8-2-1-7(3-9(8)15)18-4-6-5-21-12-10(6)11(16)19-13(17)20-12/h1-3,5,18H,4H2,(H4,16,17,19,20)
InChIKey
IQXPYLVUVFJOHY-UHFFFAOYSA-N
Compound name
5-[(3,4-dichloroanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.03406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04134 173.2
[M+Na]+ 346.02328 185.5
[M-H]- 322.02678 178.5
[M+NH4]+ 341.06788 186.9
[M+K]+ 361.99722 178.9
[M+H-H2O]+ 306.03132 165.4
[M+HCOO]- 368.03226 188.2
[M+CH3COO]- 382.04791 184.6
[M+Na-2H]- 344.00873 177.8
[M]+ 323.03351 177.4
[M]- 323.03461 177.4
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.