CID 5271762

Chembl49668

Structural Information

Molecular Formula
C16H15ClF3N5
SMILES
CC1=C(C=CC(=C1)Cl)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F
InChI
InChI=1S/C16H15ClF3N5/c1-9-6-11(17)5-4-10(9)7-25-8-21-12-13(24(2)3)22-15(16(18,19)20)23-14(12)25/h4-6,8H,7H2,1-3H3
InChIKey
RTTSYHOKJOELBY-UHFFFAOYSA-N
Compound name
9-[(4-chloro-2-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0968 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10408 184.0
[M+Na]+ 392.08602 197.1
[M-H]- 368.08952 185.1
[M+NH4]+ 387.13062 195.7
[M+K]+ 408.05996 189.8
[M+H-H2O]+ 352.09406 171.4
[M+HCOO]- 414.09500 196.0
[M+CH3COO]- 428.11065 221.4
[M+Na-2H]- 390.07147 186.7
[M]+ 369.09625 187.5
[M]- 369.09735 187.5
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.