CID 189916

6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-9h-purine

Structural Information

Molecular Formula
C16H16F3N5
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C16H16F3N5/c1-10-4-6-11(7-5-10)8-24-9-20-12-13(23(2)3)21-15(16(17,18)19)22-14(12)24/h4-7,9H,8H2,1-3H3
InChIKey
CGYQALAEDMYLCQ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

335.13577 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14305 178.0
[M+Na]+ 358.12499 189.7
[M-H]- 334.12849 179.2
[M+NH4]+ 353.16959 190.1
[M+K]+ 374.09893 183.8
[M+H-H2O]+ 318.13303 165.3
[M+HCOO]- 380.13397 194.9
[M+CH3COO]- 394.14962 216.7
[M+Na-2H]- 356.11044 182.0
[M]+ 335.13522 179.2
[M]- 335.13632 179.2
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

patents stripe