CID 223094

5-fluoro-2-nitrobenzotrifluoride

Structural Information

Molecular Formula
C7H3F4NO2
SMILES
C1=CC(=C(C=C1F)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey
WMQOSURXFLBTPC-UHFFFAOYSA-N
Compound name
4-fluoro-1-nitro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

556
Patents

209.01 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.017276 132.2
[M+Na]+ 231.999218 142.0
[M-H]- 208.002724 131.6
[M+NH4]+ 227.043823 150.6
[M+K]+ 247.973158 135.6
[M+H-H2O]+ 192.007260 128.6
[M+HCOO]- 254.008201 152.9
[M+CH3COO]- 268.023851 179.7
[M+Na-2H]- 229.984666 139.7
[M]+ 209.00945142 125.9
[M]- 209.01054858 125.9
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