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

159
Patents

218.97346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.980736 135.6
[M+Na]+ 241.962678 145.3
[M-H]- 217.966184 137.4
[M+NH4]+ 237.007283 153.6
[M+K]+ 257.936618 138.1
[M+H-H2O]+ 201.970720 135.5
[M+HCOO]- 263.971661 154.6
[M+CH3COO]- 277.987311 177.6
[M+Na-2H]- 239.948126 141.1
[M]+ 218.97291142 135.4
[M]- 218.97400858 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

patents stripe