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

literature stripe

Patent stripe

patents stripe