CID 5271732

Chembl51020

Structural Information

Molecular Formula
C18H18F3N5O2
SMILES
CCOC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C18H18F3N5O2/c1-4-28-16(27)12-7-5-11(6-8-12)9-26-10-22-13-14(25(2)3)23-17(18(19,20)21)24-15(13)26/h5-8,10H,4,9H2,1-3H3
InChIKey
ODGULMVQGXWGLQ-UHFFFAOYSA-N
Compound name
ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.14127 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14855 191.5
[M+Na]+ 416.13049 201.8
[M-H]- 392.13399 192.7
[M+NH4]+ 411.17509 200.9
[M+K]+ 432.10443 196.9
[M+H-H2O]+ 376.13853 178.5
[M+HCOO]- 438.13947 207.3
[M+CH3COO]- 452.15512 226.0
[M+Na-2H]- 414.11594 193.8
[M]+ 393.14072 194.7
[M]- 393.14182 194.7
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.