CID 478876

Chembl23153

Structural Information

Molecular Formula
C14H13Cl2N5O
SMILES
CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H13Cl2N5O/c1-21(8-2-3-9(15)10(16)4-8)5-7-6-22-13-11(7)12(17)19-14(18)20-13/h2-4,6H,5H2,1H3,(H4,17,18,19,20)
InChIKey
UNRHIWWATTUBJF-UHFFFAOYSA-N
Compound name
5-[(3,4-dichloro-N-methylanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

337.0497 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05698 178.6
[M+Na]+ 360.03892 190.5
[M-H]- 336.04242 185.2
[M+NH4]+ 355.08352 192.3
[M+K]+ 376.01286 185.1
[M+H-H2O]+ 320.04696 170.4
[M+HCOO]- 382.04790 193.8
[M+CH3COO]- 396.06355 190.1
[M+Na-2H]- 358.02437 181.9
[M]+ 337.04915 184.4
[M]- 337.05025 184.4
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.