CID 2800962

175277-97-1

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1I)Cl)Cl

InChI

InChI=1S/C7H5Cl2I/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3

InChIKey

MNSJEXGGZOEAPS-UHFFFAOYSA-N

Compound name

1,5-dichloro-2-iodo-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 285.8813 Da
Monoisotopic Mass: 4.2
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]+	286.88858	132.6
[M+Na]+	308.87052	137.4
[M-H]-	284.87402	129.5
[M+NH4]+	303.91512	149.8
[M+K]+	324.84446	138.3
[M+H-H2O]+	268.87856	126.1
[M+HCOO]-	330.87950	143.4
[M+CH3COO]-	344.89515	188.8
[M+Na-2H]-	306.85597	127.0
[M]+	285.88075	133.3
[M]-	285.88185	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe