CID 87922

1,3-difluoro-2-nitrobenzene

Structural Information

Molecular Formula
C6H3F2NO2
SMILES
C1=CC(=C(C(=C1)F)[N+](=O)[O-])F
InChI
InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
InChIKey
SSNCMIDZGFCTST-UHFFFAOYSA-N
Compound name
1,3-difluoro-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1770
Patents

159.01318 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02046 122.9
[M+Na]+ 182.00240 132.5
[M-H]- 158.00590 124.9
[M+NH4]+ 177.04700 143.4
[M+K]+ 197.97634 126.9
[M+H-H2O]+ 142.01044 120.8
[M+HCOO]- 204.01138 147.7
[M+CH3COO]- 218.02703 171.3
[M+Na-2H]- 179.98785 131.0
[M]+ 159.01263 119.3
[M]- 159.01373 119.3
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