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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.