CID 458963

3,4-dichloro-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe