CID 3428539

1-chloro-3-(p-tolyl)-2-propanol

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

CC1=CC=C(C=C1)CC(CCl)O

InChI

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

InChIKey

BGUXQHQYTCAHPJ-UHFFFAOYSA-N

Compound name

1-chloro-3-(4-methylphenyl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 184.06549 Da
Monoisotopic Mass: 2.5
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]+	185.07277	137.6
[M+Na]+	207.05471	151.3
[M+NH4]+	202.09931	147.0
[M+K]+	223.02865	143.9
[M-H]-	183.05821	139.9
[M+Na-2H]-	205.04016	144.7
[M]+	184.06494	140.5
[M]-	184.06604	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe