CID 2775795

330633-81-3

Structural Information

Molecular Formula
C13H16F3N3O3
SMILES
C1CN(CCN1CCO)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
InChIKey
CSQYNPKWTDSSNB-UHFFFAOYSA-N
Compound name
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

319.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12166 168.3
[M+Na]+ 342.10360 173.6
[M-H]- 318.10710 166.6
[M+NH4]+ 337.14820 178.3
[M+K]+ 358.07754 165.2
[M+H-H2O]+ 302.11164 161.8
[M+HCOO]- 364.11258 181.1
[M+CH3COO]- 378.12823 197.5
[M+Na-2H]- 340.08905 172.6
[M]+ 319.11383 159.3
[M]- 319.11493 159.3
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

No patent data available for this compound.