CID 216540

37425-18-6

Structural Information

Molecular Formula
C16H15F3N6
SMILES
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC=C4C(=N3)N=CN4
InChI
InChI=1S/C16H15F3N6/c17-16(18,19)11-2-1-3-12(8-11)24-4-6-25(7-5-24)15-20-9-13-14(23-15)22-10-21-13/h1-3,8-10H,4-7H2,(H,20,21,22,23)
InChIKey
MYUCWOSLZYLYQE-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.