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
2
Annotation Hits

0
References

14
Patents

234.06161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06889 142.8
[M+Na]+ 257.05083 150.7
[M-H]- 233.05433 143.0
[M+NH4]+ 252.09543 159.9
[M+K]+ 273.02477 144.1
[M+H-H2O]+ 217.05887 139.2
[M+HCOO]- 279.05981 164.9
[M+CH3COO]- 293.07546 187.5
[M+Na-2H]- 255.03628 150.2
[M]+ 234.06106 137.5
[M]- 234.06216 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