CID 49830252

1353867-91-0

Structural Information

Molecular Formula
C16H16F3N5
SMILES
CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C16H16F3N5/c1-10(2)24-9-23-13-14(21-8-22-15(13)24)20-7-11-4-3-5-12(6-11)16(17,18)19/h3-6,8-10H,7H2,1-2H3,(H,20,21,22)
InChIKey
REKSFCCYDQMSIN-UHFFFAOYSA-N
Compound name
9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

45
Patents

335.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14305 176.9
[M+Na]+ 358.12499 187.2
[M-H]- 334.12849 176.4
[M+NH4]+ 353.16959 188.0
[M+K]+ 374.09893 180.5
[M+H-H2O]+ 318.13303 164.2
[M+HCOO]- 380.13397 192.3
[M+CH3COO]- 394.14962 213.0
[M+Na-2H]- 356.11044 181.4
[M]+ 335.13522 175.9
[M]- 335.13632 175.9
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