CID 3774553

4-chloro-2-fluoro-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3ClFNO4
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Cl)F)C(=O)O
InChI
InChI=1S/C7H3ClFNO4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,(H,11,12)
InChIKey
KAONECPATVTFST-UHFFFAOYSA-N
Compound name
4-chloro-2-fluoro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

169
Patents

218.97346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.98074 135.6
[M+Na]+ 241.96268 145.3
[M-H]- 217.96618 137.4
[M+NH4]+ 237.00728 153.6
[M+K]+ 257.93662 138.1
[M+H-H2O]+ 201.97072 135.5
[M+HCOO]- 263.97166 154.6
[M+CH3COO]- 277.98731 177.6
[M+Na-2H]- 239.94813 141.1
[M]+ 218.97291 135.4
[M]- 218.97401 135.4
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

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