CID 94954

2-fluoro-5-nitrobenzotrifluoride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1106
Patents

209.01 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe