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]+ 349.138316 182.1
[M+Na]+ 371.120258 191.3
[M-H]- 347.123764 179.9
[M+NH4]+ 366.164863 188.5
[M+K]+ 387.094198 182.4
[M+H-H2O]+ 331.128300 167.3
[M+HCOO]- 393.129241 189.9
[M+CH3COO]- 407.144891 188.9
[M+Na-2H]- 369.105706 185.1
[M]+ 348.13049142 174.7
[M]- 348.13158858 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.