CID 5271755

9-[(3-aminophenyl)methyl]-n,n-dimethyl-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C15H15F3N6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)N)C(F)(F)F
InChI
InChI=1S/C15H15F3N6/c1-23(2)12-11-13(22-14(21-12)15(16,17)18)24(8-20-11)7-9-4-3-5-10(19)6-9/h3-6,8H,7,19H2,1-2H3
InChIKey
ZIFMVRKFWIJZCP-UHFFFAOYSA-N
Compound name
9-[(3-aminophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

336.13104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13832 176.8
[M+Na]+ 359.12026 188.0
[M-H]- 335.12376 177.8
[M+NH4]+ 354.16486 188.2
[M+K]+ 375.09420 182.1
[M+H-H2O]+ 319.12830 164.2
[M+HCOO]- 381.12924 194.5
[M+CH3COO]- 395.14489 218.2
[M+Na-2H]- 357.10571 181.2
[M]+ 336.13049 176.1
[M]- 336.13159 176.1
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

patents stripe