CID 13186530

90812-69-4

Structural Information

Molecular Formula

C₁₁H₁₅ClO

SMILES

CC(CCCl)OCC1=CC=CC=C1

InChI

InChI=1S/C11H15ClO/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3

InChIKey

RFDFBSQVWITGTI-UHFFFAOYSA-N

Compound name

4-chlorobutan-2-yloxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 198.08115 Da
Monoisotopic Mass: 3.0
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]+	199.08843	142.7
[M+Na]+	221.07037	149.8
[M-H]-	197.07387	145.7
[M+NH4]+	216.11497	162.8
[M+K]+	237.04431	146.3
[M+H-H2O]+	181.07841	137.5
[M+HCOO]-	243.07935	161.3
[M+CH3COO]-	257.09500	184.2
[M+Na-2H]-	219.05582	148.1
[M]+	198.08060	146.1
[M]-	198.08170	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe