CID 5271756

Chembl51178

Structural Information

Molecular Formula
C16H16F3N5
SMILES
CC1=CC=CC=C1CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C16H16F3N5/c1-10-6-4-5-7-11(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
ZYZZYRWQAYJZIA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(2-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.