CID 5271754

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

Structural Information

Molecular Formula
C17H19F3N6
SMILES
CN(C)C1=CC=CC(=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C17H19F3N6/c1-24(2)12-7-5-6-11(8-12)9-26-10-21-13-14(25(3)4)22-16(17(18,19)20)23-15(13)26/h5-8,10H,9H2,1-4H3
InChIKey
KCXKPJOGSCPNQN-UHFFFAOYSA-N
Compound name
9-[[3-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

364.16232 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16960 185.5
[M+Na]+ 387.15154 195.9
[M-H]- 363.15504 188.1
[M+NH4]+ 382.19614 196.6
[M+K]+ 403.12548 191.2
[M+H-H2O]+ 347.15958 172.2
[M+HCOO]- 409.16052 203.6
[M+CH3COO]- 423.17617 227.8
[M+Na-2H]- 385.13699 189.2
[M]+ 364.16177 187.6
[M]- 364.16287 187.6
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