CID 3722169

3-fluoro-4-nitrobenzotrifluoride

Structural Information

Molecular Formula
C7H3F4NO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H3F4NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
InChIKey
OBWDPLOCTVOTMA-UHFFFAOYSA-N
Compound name
2-fluoro-1-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

209.01 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe