CID 5271781

Chembl48457

Structural Information

Molecular Formula
C17H18ClF3N6
SMILES
CN(C)C1=C(C=CC(=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F)Cl
InChI
InChI=1S/C17H18ClF3N6/c1-25(2)12-7-10(5-6-11(12)18)8-27-9-22-13-14(26(3)4)23-16(17(19,20)21)24-15(13)27/h5-7,9H,8H2,1-4H3
InChIKey
CCEHWGRRROKDMX-UHFFFAOYSA-N
Compound name
9-[[4-chloro-3-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.12335 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13063 191.8
[M+Na]+ 421.11257 203.7
[M-H]- 397.11607 194.4
[M+NH4]+ 416.15717 202.6
[M+K]+ 437.08651 197.5
[M+H-H2O]+ 381.12061 178.7
[M+HCOO]- 443.12155 205.1
[M+CH3COO]- 457.13720 232.4
[M+Na-2H]- 419.09802 194.2
[M]+ 398.12280 196.5
[M]- 398.12390 196.5
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.