CID 5271375

Chembl42153

Structural Information

Molecular Formula
C22H20F3N5O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2OC4=CC=CC=C4
InChI
InChI=1S/C22H20F3N5O/c1-14-9-11-15(12-10-14)13-30-19-17(26-21(30)31-16-7-5-4-6-8-16)18(29(2)3)27-20(28-19)22(23,24)25/h4-12H,13H2,1-3H3
InChIKey
SEQTXTISUYZIQS-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-phenoxy-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.162 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16928 203.6
[M+Na]+ 450.15122 214.3
[M-H]- 426.15472 207.8
[M+NH4]+ 445.19582 211.2
[M+K]+ 466.12516 207.0
[M+H-H2O]+ 410.15926 188.9
[M+HCOO]- 472.16020 219.5
[M+CH3COO]- 486.17585 212.1
[M+Na-2H]- 448.13667 206.0
[M]+ 427.16145 205.8
[M]- 427.16255 205.8
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.