CID 105726

3,5-dichloro-4-ethoxytoluene

Structural Information

Molecular Formula

C₉H₁₀Cl₂O

SMILES

CCOC1=C(C=C(C=C1Cl)C)Cl

InChI

InChI=1S/C9H10Cl2O/c1-3-12-9-7(10)4-6(2)5-8(9)11/h4-5H,3H2,1-2H3

InChIKey

RJPFGDAVUZZKMS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 204.01086 Da
Monoisotopic Mass: 3.9
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]+	205.018136	137.0
[M+Na]+	227.000078	148.4
[M-H]-	203.003584	140.7
[M+NH4]+	222.044683	158.3
[M+K]+	242.974018	143.6
[M+H-H2O]+	187.008120	133.7
[M+HCOO]-	249.009061	152.1
[M+CH3COO]-	263.024711	185.4
[M+Na-2H]-	224.985526	142.1
[M]+	204.01031142	142.4
[M]-	204.01140858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe