CID 5271730

Chembl46047

Structural Information

Molecular Formula
C19H22F3N5
SMILES
CCCCC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C19H22F3N5/c1-4-5-6-13-7-9-14(10-8-13)11-27-12-23-15-16(26(2)3)24-18(19(20,21)22)25-17(15)27/h7-10,12H,4-6,11H2,1-3H3
InChIKey
HYEUUXHNQIICPN-UHFFFAOYSA-N
Compound name
9-[(4-butylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.18274 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19002 191.7
[M+Na]+ 400.17196 202.0
[M-H]- 376.17546 192.3
[M+NH4]+ 395.21656 202.0
[M+K]+ 416.14590 195.4
[M+H-H2O]+ 360.18000 178.3
[M+HCOO]- 422.18094 207.5
[M+CH3COO]- 436.19659 225.4
[M+Na-2H]- 398.15741 194.1
[M]+ 377.18219 193.8
[M]- 377.18329 193.8
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.