CID 43449025

Methyl 3-fluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H6FNO4
SMILES
COC(=O)C1=CC(=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey
BMUQWLIUUPZAOK-UHFFFAOYSA-N
Compound name
methyl 3-fluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

199.02809 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03537 135.2
[M+Na]+ 222.01731 147.5
[M+NH4]+ 217.06191 142.0
[M+K]+ 237.99125 145.4
[M-H]- 198.02081 136.1
[M+Na-2H]- 220.00276 140.5
[M]+ 199.02754 136.9
[M]- 199.02864 136.9
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