CID 6951

2,5-dichloro-3-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3Cl2NO4
SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKey
AUAXYMOBWXOEQD-UHFFFAOYSA-N
Compound name
2,5-dichloro-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

279
Patents

234.94391 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.95119 140.2
[M+Na]+ 257.93313 149.8
[M-H]- 233.93663 142.5
[M+NH4]+ 252.97773 158.0
[M+K]+ 273.90707 141.9
[M+H-H2O]+ 217.94117 142.0
[M+HCOO]- 279.94211 155.1
[M+CH3COO]- 293.95776 179.8
[M+Na-2H]- 255.91858 145.3
[M]+ 234.94336 142.2
[M]- 234.94446 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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