CID 5271739

Chembl51846

Structural Information

Molecular Formula
C15H14F3N5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)O)C(F)(F)F
InChI
InChI=1S/C15H14F3N5O/c1-22(2)12-11-13(21-14(20-12)15(16,17)18)23(8-19-11)7-9-3-5-10(24)6-4-9/h3-6,8,24H,7H2,1-2H3
InChIKey
BVKHPODWSFVOCY-UHFFFAOYSA-N
Compound name
4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.11505 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12233 176.3
[M+Na]+ 360.10427 187.8
[M-H]- 336.10777 176.4
[M+NH4]+ 355.14887 187.5
[M+K]+ 376.07821 181.9
[M+H-H2O]+ 320.11231 164.0
[M+HCOO]- 382.11325 192.2
[M+CH3COO]- 396.12890 213.4
[M+Na-2H]- 358.08972 180.6
[M]+ 337.11450 176.7
[M]- 337.11560 176.7
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.