CID 568555

1-chloro-4-(2,2-diethoxyethoxy)benzene

Structural Information

Molecular Formula

C₁₂H₁₇ClO₃

SMILES

CCOC(COC1=CC=C(C=C1)Cl)OCC

InChI

InChI=1S/C12H17ClO3/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3

InChIKey

OYHYJHOCOUPQPL-UHFFFAOYSA-N

Compound name

1-chloro-4-(2,2-diethoxyethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 244.08662 Da
Monoisotopic Mass: 3.1
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]+	245.093896	152.5
[M+Na]+	267.075838	160.0
[M-H]-	243.079344	155.8
[M+NH4]+	262.120443	171.0
[M+K]+	283.049778	157.4
[M+H-H2O]+	227.083880	147.0
[M+HCOO]-	289.084821	171.3
[M+CH3COO]-	303.100471	192.1
[M+Na-2H]-	265.061286	156.8
[M]+	244.08607142	159.7
[M]-	244.08716858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe