CID 5271753

Chembl417536

Structural Information

Molecular Formula
C16H15F3N6O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)NC=O)C(F)(F)F
InChI
InChI=1S/C16H15F3N6O/c1-24(2)13-12-14(23-15(22-13)16(17,18)19)25(8-20-12)7-10-4-3-5-11(6-10)21-9-26/h3-6,8-9H,7H2,1-2H3,(H,21,26)
InChIKey
NQXVVSMBGWHRNF-UHFFFAOYSA-N
Compound name
N-[3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.12595 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13323 182.9
[M+Na]+ 387.11517 193.7
[M-H]- 363.11867 184.2
[M+NH4]+ 382.15977 193.2
[M+K]+ 403.08911 187.9
[M+H-H2O]+ 347.12321 169.9
[M+HCOO]- 409.12415 201.2
[M+CH3COO]- 423.13980 223.0
[M+Na-2H]- 385.10062 188.0
[M]+ 364.12540 184.1
[M]- 364.12650 184.1
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.