CID 5271773

Chembl48535

Structural Information

Molecular Formula
C16H15ClF3N5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=C(C=C3)Cl)OC)C(F)(F)F
InChI
InChI=1S/C16H15ClF3N5O/c1-24(2)13-12-14(23-15(22-13)16(18,19)20)25(8-21-12)7-9-4-5-10(17)11(6-9)26-3/h4-6,8H,7H2,1-3H3
InChIKey
AAXHLBRYVUNJLK-UHFFFAOYSA-N
Compound name
9-[(4-chloro-3-methoxyphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.09174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09902 186.6
[M+Na]+ 408.08096 199.4
[M-H]- 384.08446 187.8
[M+NH4]+ 403.12556 197.5
[M+K]+ 424.05490 192.8
[M+H-H2O]+ 368.08900 173.9
[M+HCOO]- 430.08994 198.8
[M+CH3COO]- 444.10559 223.4
[M+Na-2H]- 406.06641 189.4
[M]+ 385.09119 191.5
[M]- 385.09229 191.5
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.