CID 81430465

3-bromo-2-fluoro-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3BrFNO4
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H3BrFNO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
InChIKey
NJJWVKUETMQWGE-UHFFFAOYSA-N
Compound name
3-bromo-2-fluoro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

262.92294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.93022 143.2
[M+Na]+ 285.91216 155.1
[M-H]- 261.91566 147.7
[M+NH4]+ 280.95676 162.2
[M+K]+ 301.88610 140.4
[M+H-H2O]+ 245.92020 146.5
[M+HCOO]- 307.92114 163.9
[M+CH3COO]- 321.93679 184.2
[M+Na-2H]- 283.89761 149.8
[M]+ 262.92239 160.0
[M]- 262.92349 160.0
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