CID 2759749

Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester

Structural Information

Molecular Formula
C8H6F2N2O4
SMILES
COC(=O)C1=CC(=C(C(=C1F)F)N)[N+](=O)[O-]
InChI
InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3
InChIKey
HOJFIOHGPQOQBF-UHFFFAOYSA-N
Compound name
methyl 4-amino-2,3-difluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

232.02956 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03684 140.6
[M+Na]+ 255.01878 149.9
[M-H]- 231.02228 142.3
[M+NH4]+ 250.06338 157.7
[M+K]+ 270.99272 144.2
[M+H-H2O]+ 215.02682 137.7
[M+HCOO]- 277.02776 164.5
[M+CH3COO]- 291.04341 187.0
[M+Na-2H]- 253.00423 144.7
[M]+ 232.02901 137.8
[M]- 232.03011 137.8
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