CID 28595924

1171562-15-4

Structural Information

Molecular Formula
C9H9F3N2O2
SMILES
C1=CC=C(C(=C1)CNCC(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)6-13-5-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6H2
InChIKey
YVMSPFWYRANZGU-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-N-[(2-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.06161 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.068886 143.0
[M+Na]+ 257.050828 149.9
[M-H]- 233.054334 142.8
[M+NH4]+ 252.095433 159.8
[M+K]+ 273.024768 143.3
[M+H-H2O]+ 217.058870 139.1
[M+HCOO]- 279.059811 165.1
[M+CH3COO]- 293.075461 186.4
[M+Na-2H]- 255.036276 151.0
[M]+ 234.06106142 137.4
[M]- 234.06215858 137.4
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.