CID 2756434

Benzoic acid, 2-amino-6-fluoro-3-nitro-, ethyl ester

Structural Information

Molecular Formula
C9H9FN2O4
SMILES
CCOC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])F
InChI
InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3
InChIKey
PJSMHOIXOKZIMX-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-fluoro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

228.05464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.061916 143.6
[M+Na]+ 251.043858 151.6
[M-H]- 227.047364 146.2
[M+NH4]+ 246.088463 160.6
[M+K]+ 267.017798 146.0
[M+H-H2O]+ 211.051900 141.2
[M+HCOO]- 273.052841 168.3
[M+CH3COO]- 287.068491 186.0
[M+Na-2H]- 249.029306 148.3
[M]+ 228.05409142 142.0
[M]- 228.05518858 142.0
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