CID 5271750

Chembl51878

Structural Information

Molecular Formula
C17H16F3N5O2
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C17H16F3N5O2/c1-24(2)13-12-14(23-16(22-13)17(18,19)20)25(9-21-12)8-10-5-4-6-11(7-10)15(26)27-3/h4-7,9H,8H2,1-3H3
InChIKey
SQSVEGVXDOBARH-UHFFFAOYSA-N
Compound name
methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13288 187.0
[M+Na]+ 402.11482 197.8
[M-H]- 378.11832 188.3
[M+NH4]+ 397.15942 196.9
[M+K]+ 418.08876 193.0
[M+H-H2O]+ 362.12286 174.2
[M+HCOO]- 424.12380 203.1
[M+CH3COO]- 438.13945 223.2
[M+Na-2H]- 400.10027 189.8
[M]+ 379.12505 189.8
[M]- 379.12615 189.8
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.