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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.95119	139.7
[M+Na]+	257.93313	154.2
[M+NH4]+	252.97773	147.5
[M+K]+	273.90707	151.2
[M-H]-	233.93663	141.6
[M+Na-2H]-	255.91858	145.3
[M]+	234.94336	142.7
[M]-	234.94446	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe