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

1
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]+	205.01814	137.0
[M+Na]+	227.00008	148.4
[M-H]-	203.00358	140.7
[M+NH4]+	222.04468	158.3
[M+K]+	242.97402	143.6
[M+H-H2O]+	187.00812	133.7
[M+HCOO]-	249.00906	152.1
[M+CH3COO]-	263.02471	185.4
[M+Na-2H]-	224.98553	142.1
[M]+	204.01031	142.4
[M]-	204.01141	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe