CID 39230

Bifenox

Structural Information

Molecular Formula

C₁₄H₉Cl₂NO₅

SMILES

COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

InChIKey

SUSRORUBZHMPCO-UHFFFAOYSA-N

Compound name

methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 30
References: 28741
Patents: 340.98578 Da
Monoisotopic Mass: 4.5
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]+	341.99306	170.7
[M+Na]+	363.97500	179.4
[M-H]-	339.97850	177.1
[M+NH4]+	359.01960	184.6
[M+K]+	379.94894	171.3
[M+H-H2O]+	323.98304	169.6
[M+HCOO]-	385.98398	186.1
[M+CH3COO]-	399.99963	201.6
[M+Na-2H]-	361.96045	174.5
[M]+	340.98523	176.6
[M]-	340.98633	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe