CID 457339

Chembl23495

Structural Information

Molecular Formula
C15H14F3N7O
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C15H14F3N7O/c1-26-10-3-2-7(15(16,17)18)4-9(10)21-5-8-6-22-13-11(23-8)12(19)24-14(20)25-13/h2-4,6,21H,5H2,1H3,(H4,19,20,22,24,25)
InChIKey
BDWNMSMMYMMCBU-UHFFFAOYSA-N
Compound name
6-[[2-methoxy-5-(trifluoromethyl)anilino]methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.1212 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12848 185.5
[M+Na]+ 388.11042 195.8
[M-H]- 364.11392 184.4
[M+NH4]+ 383.15502 192.7
[M+K]+ 404.08436 188.7
[M+H-H2O]+ 348.11846 172.4
[M+HCOO]- 410.11940 201.0
[M+CH3COO]- 424.13505 223.7
[M+Na-2H]- 386.09587 191.6
[M]+ 365.12065 181.6
[M]- 365.12175 181.6
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.