CID 56776542

1-bromo-2-fluoro-4-methoxy-3-nitrobenzene

Structural Information

Molecular Formula
C7H5BrFNO3
SMILES
COC1=C(C(=C(C=C1)Br)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO3/c1-13-5-3-2-4(8)6(9)7(5)10(11)12/h2-3H,1H3
InChIKey
LJJAOMRFFXQENV-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-4-methoxy-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

24
Patents

248.94368 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.95096 141.9
[M+Na]+ 271.93290 154.6
[M-H]- 247.93640 147.8
[M+NH4]+ 266.97750 162.5
[M+K]+ 287.90684 140.4
[M+H-H2O]+ 231.94094 145.3
[M+HCOO]- 293.94188 164.7
[M+CH3COO]- 307.95753 185.2
[M+Na-2H]- 269.91835 150.0
[M]+ 248.94313 160.5
[M]- 248.94423 160.5
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