CID 21896800

Methyl 2-amino-6-fluoro-3-nitrobenzoate

Structural Information

Molecular Formula
C8H7FN2O4
SMILES
COC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])F
InChI
InChI=1S/C8H7FN2O4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,10H2,1H3
InChIKey
CZWULSUQQAOBDL-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-fluoro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

214.03899 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.046266 138.7
[M+Na]+ 237.028208 147.1
[M-H]- 213.031714 141.5
[M+NH4]+ 232.072813 156.3
[M+K]+ 253.002148 141.8
[M+H-H2O]+ 197.036250 136.5
[M+HCOO]- 259.037191 163.7
[M+CH3COO]- 273.052841 182.9
[M+Na-2H]- 235.013656 144.0
[M]+ 214.03844142 136.7
[M]- 214.03953858 136.7
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