CID 21277355

Ethyl 4-fluoro-3-nitrobenzoate

Structural Information

Molecular Formula
C9H8FNO4
SMILES
CCOC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey
YONVBKVUSUGBQR-UHFFFAOYSA-N
Compound name
ethyl 4-fluoro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

225
Patents

213.04373 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.051006 140.3
[M+Na]+ 236.032948 148.4
[M-H]- 212.036454 143.2
[M+NH4]+ 231.077553 158.4
[M+K]+ 252.006888 143.2
[M+H-H2O]+ 196.040990 138.2
[M+HCOO]- 258.041931 164.7
[M+CH3COO]- 272.057581 180.7
[M+Na-2H]- 234.018396 146.3
[M]+ 213.04318142 140.1
[M]- 213.04427858 140.1
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