CID 212798

24932-89-6

Structural Information

Molecular Formula
C16H15F3N6
SMILES
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC=NC4=C3NC=N4
InChI
InChI=1S/C16H15F3N6/c17-16(18,19)11-2-1-3-12(8-11)24-4-6-25(7-5-24)15-13-14(21-9-20-13)22-10-23-15/h1-3,8-10H,4-7H2,(H,20,21,22,23)
InChIKey
AQKCWTXVJVQGDX-UHFFFAOYSA-N
Compound name
6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

348.13104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13832 182.1
[M+Na]+ 371.12026 191.3
[M-H]- 347.12376 179.9
[M+NH4]+ 366.16486 188.5
[M+K]+ 387.09420 182.4
[M+H-H2O]+ 331.12830 167.3
[M+HCOO]- 393.12924 189.9
[M+CH3COO]- 407.14489 188.9
[M+Na-2H]- 369.10571 185.1
[M]+ 348.13049 174.7
[M]- 348.13159 174.7
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