CID 50925412

Nttp-piperazine

Structural Information

Molecular Formula
C18H15F6N3O2
SMILES
C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C18H15F6N3O2/c19-17(20,21)12-2-1-3-13(10-12)25-6-8-26(9-7-25)16-5-4-14(27(28)29)11-15(16)18(22,23)24/h1-5,10-11H,6-9H2
InChIKey
BIMRRHJIGBDAAY-UHFFFAOYSA-N
Compound name
1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

419.10684 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11412 191.2
[M+Na]+ 442.09606 197.4
[M-H]- 418.09956 190.3
[M+NH4]+ 437.14066 197.4
[M+K]+ 458.07000 186.8
[M+H-H2O]+ 402.10410 180.4
[M+HCOO]- 464.10504 199.8
[M+CH3COO]- 478.12069 218.2
[M+Na-2H]- 440.08151 194.4
[M]+ 419.10629 178.2
[M]- 419.10739 178.2
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