CID 5271362

Chembl433451

Structural Information

Molecular Formula
C16H17F3N6
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2N
InChI
InChI=1S/C16H17F3N6/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)20)12(24(2)3)22-14(23-13)16(17,18)19/h4-7H,8H2,1-3H3,(H2,20,21)
InChIKey
WPGHRGBDZSKKAX-UHFFFAOYSA-N
Compound name
6-N,6-N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purine-6,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.14667 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15395 182.6
[M+Na]+ 373.13589 194.3
[M-H]- 349.13939 183.8
[M+NH4]+ 368.18049 193.8
[M+K]+ 389.10983 188.1
[M+H-H2O]+ 333.14393 170.1
[M+HCOO]- 395.14487 199.9
[M+CH3COO]- 409.16052 222.3
[M+Na-2H]- 371.12134 185.7
[M]+ 350.14612 182.6
[M]- 350.14722 182.6
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.