CID 5271734

Chembl297874

Structural Information

Molecular Formula
C16H13F3N6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)C#N)C(F)(F)F
InChI
InChI=1S/C16H13F3N6/c1-24(2)13-12-14(23-15(22-13)16(17,18)19)25(9-21-12)8-11-5-3-10(7-20)4-6-11/h3-6,9H,8H2,1-2H3
InChIKey
FYCBJADUORSXCJ-UHFFFAOYSA-N
Compound name
4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1154 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12268 175.5
[M+Na]+ 369.10462 187.0
[M-H]- 345.10812 173.7
[M+NH4]+ 364.14922 184.5
[M+K]+ 385.07856 180.4
[M+H-H2O]+ 329.11266 155.4
[M+HCOO]- 391.11360 188.3
[M+CH3COO]- 405.12925 183.3
[M+Na-2H]- 367.09007 178.5
[M]+ 346.11485 170.2
[M]- 346.11595 170.2
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.