CID 6718

3,4,6-trichloro-2-nitrophenol

Structural Information

Molecular Formula

C₆H₂Cl₃NO₃

SMILES

C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl

InChI

InChI=1S/C6H2Cl3NO3/c7-2-1-3(8)6(11)5(4(2)9)10(12)13/h1,11H

InChIKey

XWLBYVXDCGYXGY-UHFFFAOYSA-N

Compound name

3,4,6-trichloro-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 240.91002 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]+	241.91730	141.7
[M+Na]+	263.89924	152.1
[M-H]-	239.90274	142.8
[M+NH4]+	258.94384	159.4
[M+K]+	279.87318	143.5
[M+H-H2O]+	223.90728	144.6
[M+HCOO]-	285.90822	151.7
[M+CH3COO]-	299.92387	181.9
[M+Na-2H]-	261.88469	146.3
[M]+	240.90947	143.6
[M]-	240.91057	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe