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

53
Patents

228.05464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06192 143.6
[M+Na]+ 251.04386 151.6
[M-H]- 227.04736 146.2
[M+NH4]+ 246.08846 160.6
[M+K]+ 267.01780 146.0
[M+H-H2O]+ 211.05190 141.2
[M+HCOO]- 273.05284 168.3
[M+CH3COO]- 287.06849 186.0
[M+Na-2H]- 249.02931 148.3
[M]+ 228.05409 142.0
[M]- 228.05519 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