CID 831415

3-nitro-5-(2,2,2-trifluoroethoxy)aniline

Structural Information

Molecular Formula
C8H7F3N2O3
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])OCC(F)(F)F)N
InChI
InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7-2-5(12)1-6(3-7)13(14)15/h1-3H,4,12H2
InChIKey
GAUUCMLQGPSJKA-UHFFFAOYSA-N
Compound name
3-nitro-5-(2,2,2-trifluoroethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

236.04088 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04816 141.3
[M+Na]+ 259.03010 149.5
[M-H]- 235.03360 141.2
[M+NH4]+ 254.07470 158.0
[M+K]+ 275.00404 143.3
[M+H-H2O]+ 219.03814 137.7
[M+HCOO]- 281.03908 163.3
[M+CH3COO]- 295.05473 185.8
[M+Na-2H]- 257.01555 148.4
[M]+ 236.04033 136.1
[M]- 236.04143 136.1
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.