CID 5219721

Methyl 4-fluoro-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1624
Patents

199.02809 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03537 135.3
[M+Na]+ 222.01731 143.8
[M-H]- 198.02081 138.4
[M+NH4]+ 217.06191 153.9
[M+K]+ 237.99125 138.9
[M+H-H2O]+ 182.02535 133.4
[M+HCOO]- 244.02629 160.0
[M+CH3COO]- 258.04194 177.7
[M+Na-2H]- 220.00276 141.9
[M]+ 199.02754 134.8
[M]- 199.02864 134.8
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