CID 5271765

Chembl51894

Structural Information

Molecular Formula
C15H12ClF3N6O2
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=C(C=C(C=C3)Cl)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C15H12ClF3N6O2/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(7-20-11)6-8-3-4-9(16)5-10(8)25(26)27/h3-5,7H,6H2,1-2H3
InChIKey
UVXWCLVZYWGBDW-UHFFFAOYSA-N
Compound name
9-[(4-chloro-2-nitrophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.06622 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07350 184.7
[M+Na]+ 423.05544 195.4
[M-H]- 399.05894 186.1
[M+NH4]+ 418.10004 193.8
[M+K]+ 439.02938 185.4
[M+H-H2O]+ 383.06348 176.8
[M+HCOO]- 445.06442 198.1
[M+CH3COO]- 459.08007 219.8
[M+Na-2H]- 421.04089 191.4
[M]+ 400.06567 186.2
[M]- 400.06677 186.2
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.