CID 5271742

Chembl301099

Structural Information

Molecular Formula
C16H17F3N6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)CN)C(F)(F)F
InChI
InChI=1S/C16H17F3N6/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,7-8,20H2,1-2H3
InChIKey
DGYSYQAANWRVOW-UHFFFAOYSA-N
Compound name
9-[[4-(aminomethyl)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.14667 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15395 181.3
[M+Na]+ 373.13589 192.1
[M-H]- 349.13939 182.1
[M+NH4]+ 368.18049 192.1
[M+K]+ 389.10983 185.9
[M+H-H2O]+ 333.14393 168.4
[M+HCOO]- 395.14487 198.6
[M+CH3COO]- 409.16052 221.1
[M+Na-2H]- 371.12134 185.2
[M]+ 350.14612 180.9
[M]- 350.14722 180.9
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.