CID 97992

(3-chloro-1-methoxypropyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

COC(CCCl)C1=CC=CC=C1

InChI

InChI=1S/C10H13ClO/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

InChIKey

XXYMJFXCBAUDMV-UHFFFAOYSA-N

Compound name

(3-chloro-1-methoxypropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 184.06549 Da
Monoisotopic Mass: 2.6
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]+	185.07277	137.5
[M+Na]+	207.05471	151.4
[M+NH4]+	202.09931	147.2
[M+K]+	223.02865	143.5
[M-H]-	183.05821	140.3
[M+Na-2H]-	205.04016	145.5
[M]+	184.06494	140.7
[M]-	184.06604	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe