CID 478875

Chembl277438

Structural Information

Molecular Formula
C13H11Cl2N5O
SMILES
C1=CC(=C(C=C1Cl)NCC2=COC3=NC(=NC(=C23)N)N)Cl
InChI
InChI=1S/C13H11Cl2N5O/c14-7-1-2-8(15)9(3-7)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
OZYVFDXJXOPCJM-UHFFFAOYSA-N
Compound name
5-[(2,5-dichloroanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
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

patents stripe