CID 121682

30377-62-9

Structural Information

Molecular Formula
C9H9F3N2O2
SMILES
CCNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3
InChIKey
XGYBRXYMSSZKPY-UHFFFAOYSA-N
Compound name
N-ethyl-2-nitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

26
Patents

234.06161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.068886 142.8
[M+Na]+ 257.050828 150.7
[M-H]- 233.054334 143.0
[M+NH4]+ 252.095433 159.9
[M+K]+ 273.024768 144.1
[M+H-H2O]+ 217.058870 139.2
[M+HCOO]- 279.059811 164.9
[M+CH3COO]- 293.075461 187.5
[M+Na-2H]- 255.036276 150.2
[M]+ 234.06106142 137.5
[M]- 234.06215858 137.5
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

patents stripe