CID 94955

4-nitro-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C7H5F3N2O2
SMILES
C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
InChIKey
UTKUVRNVYFTEHF-UHFFFAOYSA-N
Compound name
4-nitro-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

814
Patents

206.03032 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.037596 133.3
[M+Na]+ 229.019538 142.1
[M-H]- 205.023044 133.4
[M+NH4]+ 224.064143 151.3
[M+K]+ 244.993478 135.6
[M+H-H2O]+ 189.027580 130.2
[M+HCOO]- 251.028521 155.5
[M+CH3COO]- 265.044171 180.6
[M+Na-2H]- 227.004986 140.8
[M]+ 206.02977142 126.4
[M]- 206.03086858 126.4
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

patents stripe