CID 478877

Chembl278110

Structural Information

Molecular Formula
C14H12Cl3N5O
SMILES
CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC(=C(C(=C3)Cl)Cl)Cl
InChI
InChI=1S/C14H12Cl3N5O/c1-22(7-2-8(15)11(17)9(16)3-7)4-6-5-23-13-10(6)12(18)20-14(19)21-13/h2-3,5H,4H2,1H3,(H4,18,19,20,21)
InChIKey
DVXJBULZBVBIFK-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trichloro-N-methylanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

371.01074 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.01802 186.2
[M+Na]+ 393.99996 198.6
[M-H]- 370.00346 191.6
[M+NH4]+ 389.04456 198.8
[M+K]+ 409.97390 192.8
[M+H-H2O]+ 354.00800 178.6
[M+HCOO]- 416.00894 195.6
[M+CH3COO]- 430.02459 196.6
[M+Na-2H]- 391.98541 187.4
[M]+ 371.01019 192.5
[M]- 371.01129 192.5
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