CID 5271725

Chembl51721

Structural Information

Molecular Formula
C16H13F6N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H13F6N5/c1-26(2)12-11-13(25-14(24-12)16(20,21)22)27(8-23-11)7-9-3-5-10(6-4-9)15(17,18)19/h3-6,8H,7H2,1-2H3
InChIKey
FVVCWIKAIFTYMP-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(trifluoromethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.1075 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11478 187.5
[M+Na]+ 412.09672 199.6
[M-H]- 388.10022 185.2
[M+NH4]+ 407.14132 197.2
[M+K]+ 428.07066 192.9
[M+H-H2O]+ 372.10476 172.6
[M+HCOO]- 434.10570 199.3
[M+CH3COO]- 448.12135 224.6
[M+Na-2H]- 410.08217 190.6
[M]+ 389.10695 184.4
[M]- 389.10805 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.