CID 5271374

Chembl295318

Structural Information

Molecular Formula
C17H18F3N5O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2OC
InChI
InChI=1S/C17H18F3N5O/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)26-4)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKey
YCHIVUHYLQTTMK-UHFFFAOYSA-N
Compound name
8-methoxy-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15361 186.4
[M+Na]+ 388.13555 198.3
[M-H]- 364.13905 187.8
[M+NH4]+ 383.18015 197.4
[M+K]+ 404.10949 192.8
[M+H-H2O]+ 348.14359 173.6
[M+HCOO]- 410.14453 203.0
[M+CH3COO]- 424.16018 222.9
[M+Na-2H]- 386.12100 189.2
[M]+ 365.14578 189.6
[M]- 365.14688 189.6
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.