CID 13961080

106969-10-2

Structural Information

Molecular Formula

C₇H₃ClF₃NO₃

SMILES

C1=C(C(=CC(=C1OC(F)F)Cl)F)[N+](=O)[O-]

InChI

InChI=1S/C7H3ClF3NO3/c8-3-1-4(9)5(12(13)14)2-6(3)15-7(10)11/h1-2,7H

InChIKey

INFPUXZKLSEHRC-UHFFFAOYSA-N

Compound name

1-chloro-2-(difluoromethoxy)-5-fluoro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 240.97536 Da
Monoisotopic Mass: 3.4
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]+	241.98264	138.0
[M+Na]+	263.96458	148.1
[M-H]-	239.96808	138.3
[M+NH4]+	259.00918	155.9
[M+K]+	279.93852	140.9
[M+H-H2O]+	223.97262	135.7
[M+HCOO]-	285.97356	155.9
[M+CH3COO]-	299.98921	184.9
[M+Na-2H]-	261.95003	142.7
[M]+	240.97481	136.7
[M]-	240.97591	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe