CID 14817334

1-chloro-3-(2,2-dimethoxyethyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂

SMILES

COC(CC1=CC(=CC=C1)Cl)OC

InChI

InChI=1S/C10H13ClO2/c1-12-10(13-2)7-8-4-3-5-9(11)6-8/h3-6,10H,7H2,1-2H3

InChIKey

HXFDKNFRSDFQDE-UHFFFAOYSA-N

Compound name

1-chloro-3-(2,2-dimethoxyethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.06041 Da
Monoisotopic Mass: 2.7
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]+	201.06769	140.2
[M+Na]+	223.04963	148.6
[M-H]-	199.05313	143.9
[M+NH4]+	218.09423	160.6
[M+K]+	239.02357	146.0
[M+H-H2O]+	183.05767	135.3
[M+HCOO]-	245.05861	159.4
[M+CH3COO]-	259.07426	184.2
[M+Na-2H]-	221.03508	145.6
[M]+	200.05986	145.2
[M]-	200.06096	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe