CID 5271726

Chembl49452

Structural Information

Molecular Formula
C18H20F3N5O
SMILES
CC(C)OC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C18H20F3N5O/c1-11(2)27-13-7-5-12(6-8-13)9-26-10-22-14-15(25(3)4)23-17(18(19,20)21)24-16(14)26/h5-8,10-11H,9H2,1-4H3
InChIKey
ONKOFVASMCQJJO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16928 189.5
[M+Na]+ 402.15122 199.7
[M-H]- 378.15472 190.5
[M+NH4]+ 397.19582 199.5
[M+K]+ 418.12516 194.6
[M+H-H2O]+ 362.15926 176.5
[M+HCOO]- 424.16020 204.8
[M+CH3COO]- 438.17585 225.4
[M+Na-2H]- 400.13667 191.6
[M]+ 379.16145 192.1
[M]- 379.16255 192.1
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.