CID 5271751

Chembl50220

Structural Information

Molecular Formula
C16H14F3N5O2
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)C(=O)O)C(F)(F)F
InChI
InChI=1S/C16H14F3N5O2/c1-23(2)12-11-13(22-15(21-12)16(17,18)19)24(8-20-11)7-9-4-3-5-10(6-9)14(25)26/h3-6,8H,7H2,1-2H3,(H,25,26)
InChIKey
SCXRGGOOSQTZBO-UHFFFAOYSA-N
Compound name
3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11723 182.0
[M+Na]+ 388.09917 192.8
[M-H]- 364.10267 182.2
[M+NH4]+ 383.14377 191.8
[M+K]+ 404.07311 187.4
[M+H-H2O]+ 348.10721 169.8
[M+HCOO]- 410.10815 197.0
[M+CH3COO]- 424.12380 218.6
[M+Na-2H]- 386.08462 185.1
[M]+ 365.10940 182.9
[M]- 365.11050 182.9
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.