CID 118847273

1-bromo-2-fluoro-4-nitro-5-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C7H2BrF4NO3
SMILES
C1=C(C(=CC(=C1F)Br)OC(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H2BrF4NO3/c8-3-1-6(16-7(10,11)12)5(13(14)15)2-4(3)9/h1-2H
InChIKey
DKKNBJOLGKBVCM-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-4-nitro-5-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

302.9154 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.92268 153.0
[M+Na]+ 325.90462 166.1
[M-H]- 301.90812 155.2
[M+NH4]+ 320.94922 171.3
[M+K]+ 341.87856 151.1
[M+H-H2O]+ 285.91266 154.1
[M+HCOO]- 347.91360 171.3
[M+CH3COO]- 361.92925 192.7
[M+Na-2H]- 323.89007 160.1
[M]+ 302.91485 167.4
[M]- 302.91595 167.4
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