CID 2734259

2,4-dichloro-5-fluoro-3-nitrobenzoic acid

Structural Information

Molecular Formula
C7H2Cl2FNO4
SMILES
C1=C(C(=C(C(=C1F)Cl)[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)
InChIKey
PCSAPCNEJUEIGU-UHFFFAOYSA-N
Compound name
2,4-dichloro-5-fluoro-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

252.9345 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.94178 140.8
[M+Na]+ 275.92372 151.4
[M-H]- 251.92722 142.1
[M+NH4]+ 270.96832 158.1
[M+K]+ 291.89766 143.1
[M+H-H2O]+ 235.93176 142.0
[M+HCOO]- 297.93270 154.7
[M+CH3COO]- 311.94835 183.6
[M+Na-2H]- 273.90917 145.0
[M]+ 252.93395 142.2
[M]- 252.93505 142.2
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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