CID 5271777

Chembl50299

Structural Information

Molecular Formula
C17H18F3N5
SMILES
CC1=C(C=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F)C
InChI
InChI=1S/C17H18F3N5/c1-10-5-6-12(7-11(10)2)8-25-9-21-13-14(24(3)4)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3
InChIKey
YFINXGWJMAGKJW-UHFFFAOYSA-N
Compound name
9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.15143 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15871 183.4
[M+Na]+ 372.14065 195.5
[M-H]- 348.14415 184.8
[M+NH4]+ 367.18525 195.2
[M+K]+ 388.11459 189.4
[M+H-H2O]+ 332.14869 170.8
[M+HCOO]- 394.14963 199.8
[M+CH3COO]- 408.16528 220.8
[M+Na-2H]- 370.12610 186.1
[M]+ 349.15088 185.3
[M]- 349.15198 185.3
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.