CID 104606

53780-44-2

Structural Information

Molecular Formula

C₆H₂ClF₂NO₂

SMILES

C1=C(C=C(C(=C1F)F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

InChIKey

BSKCLLCICPDISV-UHFFFAOYSA-N

Compound name

1-chloro-2,3-difluoro-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 190
Patents: 192.97421 Da
Monoisotopic Mass: 2.6
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]+	193.981486	128.7
[M+Na]+	215.963428	139.6
[M-H]-	191.966934	130.5
[M+NH4]+	211.008033	148.8
[M+K]+	231.937368	132.2
[M+H-H2O]+	175.971470	127.8
[M+HCOO]-	237.972411	148.8
[M+CH3COO]-	251.988061	176.3
[M+Na-2H]-	213.948876	135.6
[M]+	192.97366142	127.5
[M]-	192.97475858	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe