CID 5271760

Chembl48752

Structural Information

Molecular Formula
C15H13F3N6O2
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=CC=C3[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C15H13F3N6O2/c1-22(2)12-11-13(21-14(20-12)15(16,17)18)23(8-19-11)7-9-5-3-4-6-10(9)24(25)26/h3-6,8H,7H2,1-2H3
InChIKey
ROJFRBNEXBVCSI-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11248 177.7
[M+Na]+ 389.09442 187.4
[M-H]- 365.09792 179.4
[M+NH4]+ 384.13902 187.2
[M+K]+ 405.06836 178.4
[M+H-H2O]+ 349.10246 169.5
[M+HCOO]- 411.10340 196.0
[M+CH3COO]- 425.11905 215.1
[M+Na-2H]- 387.07987 185.8
[M]+ 366.10465 176.8
[M]- 366.10575 176.8
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.