CID 12570310

5321-46-0

Structural Information

Molecular Formula

C₁₅H₁₄Cl₂O

SMILES

C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)OCCCl

InChI

InChI=1S/C15H14Cl2O/c16-10-11-18-15(12-4-2-1-3-5-12)13-6-8-14(17)9-7-13/h1-9,15H,10-11H2

InChIKey

DCEIKCWSGSANLA-UHFFFAOYSA-N

Compound name

1-chloro-4-[2-chloroethoxy(phenyl)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 280.04218 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]+	281.04946	159.8
[M+Na]+	303.03140	167.9
[M-H]-	279.03490	165.3
[M+NH4]+	298.07600	176.8
[M+K]+	319.00534	161.4
[M+H-H2O]+	263.03944	153.7
[M+HCOO]-	325.04038	173.3
[M+CH3COO]-	339.05603	197.3
[M+Na-2H]-	301.01685	164.1
[M]+	280.04163	163.9
[M]-	280.04273	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe