CID 39326

Nitrofluorfen

Structural Information

Molecular Formula

C₁₃H₇ClF₃NO₃

SMILES

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

InChI

InChI=1S/C13H7ClF3NO3/c14-11-7-8(13(15,16)17)1-6-12(11)21-10-4-2-9(3-5-10)18(19)20/h1-7H

InChIKey

ZGGSVBWJVIXBHV-UHFFFAOYSA-N

Compound name

2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7970
Patents: 317.00665 Da
Monoisotopic Mass: 4.4
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]+	318.01393	162.2
[M+Na]+	339.99587	171.4
[M-H]-	315.99937	165.4
[M+NH4]+	335.04047	176.7
[M+K]+	355.96981	162.3
[M+H-H2O]+	300.00391	157.9
[M+HCOO]-	362.00485	178.8
[M+CH3COO]-	376.02050	197.5
[M+Na-2H]-	337.98132	168.4
[M]+	317.00610	160.8
[M]-	317.00720	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe