CID 13470961

Methyl 2-fluoro-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

199.02809 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.035366 135.3
[M+Na]+ 222.017308 143.8
[M-H]- 198.020814 138.4
[M+NH4]+ 217.061913 153.9
[M+K]+ 237.991248 138.9
[M+H-H2O]+ 182.025350 133.4
[M+HCOO]- 244.026291 160.0
[M+CH3COO]- 258.041941 177.7
[M+Na-2H]- 220.002756 141.9
[M]+ 199.02754142 134.8
[M]- 199.02863858 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

No literature data available for this compound.

Patent stripe

patents stripe