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

298
Patents

209.01 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01728 132.2
[M+Na]+ 231.99922 142.0
[M-H]- 208.00272 131.6
[M+NH4]+ 227.04382 150.6
[M+K]+ 247.97316 135.6
[M+H-H2O]+ 192.00726 128.6
[M+HCOO]- 254.00820 152.9
[M+CH3COO]- 268.02385 179.7
[M+Na-2H]- 229.98467 139.7
[M]+ 209.00945 125.9
[M]- 209.01055 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