CID 5271744

Chembl50918

Structural Information

Molecular Formula
C17H17F3N6O
SMILES
CC(=O)NC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C17H17F3N6O/c1-10(27)22-12-6-4-11(5-7-12)8-26-9-21-13-14(25(2)3)23-16(17(18,19)20)24-15(13)26/h4-7,9H,8H2,1-3H3,(H,22,27)
InChIKey
LFHZZFFLHZSGOF-UHFFFAOYSA-N
Compound name
N-[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14888 187.4
[M+Na]+ 401.13082 197.5
[M-H]- 377.13432 188.8
[M+NH4]+ 396.17542 197.2
[M+K]+ 417.10476 192.2
[M+H-H2O]+ 361.13886 174.5
[M+HCOO]- 423.13980 204.4
[M+CH3COO]- 437.15545 226.1
[M+Na-2H]- 399.11627 191.0
[M]+ 378.14105 188.3
[M]- 378.14215 188.3
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.