CID 5271775

Chembl51383

Structural Information

Molecular Formula
C15H14ClF3N6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=C(C=C3)Cl)N)C(F)(F)F
InChI
InChI=1S/C15H14ClF3N6/c1-24(2)12-11-13(23-14(22-12)15(17,18)19)25(7-21-11)6-8-3-4-9(16)10(20)5-8/h3-5,7H,6,20H2,1-2H3
InChIKey
QQGPPWZQOFNKHG-UHFFFAOYSA-N
Compound name
9-[(3-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09207 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09935 183.4
[M+Na]+ 393.08129 196.1
[M-H]- 369.08479 184.4
[M+NH4]+ 388.12589 194.6
[M+K]+ 409.05523 188.8
[M+H-H2O]+ 353.08933 171.0
[M+HCOO]- 415.09027 196.4
[M+CH3COO]- 429.10592 222.8
[M+Na-2H]- 391.06674 186.5
[M]+ 370.09152 185.2
[M]- 370.09262 185.2
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.