CID 148653

Bifenox acid

Structural Information

Molecular Formula

C₁₃H₇Cl₂NO₅

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2)Cl)Cl)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)

InChIKey

IUSYSZLVZMUVDO-UHFFFAOYSA-N

Compound name

5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 173
Patents: 326.97012 Da
Monoisotopic Mass: 4.2
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]+	327.977396	165.1
[M+Na]+	349.959338	173.8
[M-H]-	325.962844	170.3
[M+NH4]+	345.003943	178.8
[M+K]+	365.933278	165.0
[M+H-H2O]+	309.967380	164.6
[M+HCOO]-	371.968321	179.5
[M+CH3COO]-	385.983971	196.7
[M+Na-2H]-	347.944786	169.2
[M]+	326.96957142	169.0
[M]-	326.97066858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe