CID 5271737

Chembl50240

Structural Information

Molecular Formula
C19H22F3N5O
SMILES
CCCCOC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C19H22F3N5O/c1-4-5-10-28-14-8-6-13(7-9-14)11-27-12-23-15-16(26(2)3)24-18(19(20,21)22)25-17(15)27/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
FYGWXGDUNIFGSA-UHFFFAOYSA-N
Compound name
9-[(4-butoxyphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.17764 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18492 194.6
[M+Na]+ 416.16686 204.6
[M-H]- 392.17036 195.2
[M+NH4]+ 411.21146 204.1
[M+K]+ 432.14080 198.7
[M+H-H2O]+ 376.17490 181.0
[M+HCOO]- 438.17584 210.5
[M+CH3COO]- 452.19149 227.4
[M+Na-2H]- 414.15231 197.1
[M]+ 393.17709 198.0
[M]- 393.17819 198.0
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.