CID 43448993

Ethyl 2-bromo-4-fluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C9H7BrFNO4
SMILES
CCOC(=O)C1=CC(=C(C=C1Br)F)[N+](=O)[O-]
InChI
InChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKey
ULCUEMGHPKGASH-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-4-fluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

290.95425 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.96153 152.7
[M+Na]+ 313.94347 164.3
[M-H]- 289.94697 158.2
[M+NH4]+ 308.98807 171.4
[M+K]+ 329.91741 150.1
[M+H-H2O]+ 273.95151 155.5
[M+HCOO]- 335.95245 174.2
[M+CH3COO]- 349.96810 191.8
[M+Na-2H]- 311.92892 158.7
[M]+ 290.95370 171.8
[M]- 290.95480 171.8
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