CID 4141006

13991-52-1

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂

SMILES

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

InChI

InChI=1S/C10H13ClO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2

InChIKey

FJXVYZMGZACQOS-UHFFFAOYSA-N

Compound name

1-chloro-3-phenylmethoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 200.06041 Da
Monoisotopic Mass: 1.5
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]+	201.067686	141.3
[M+Na]+	223.049628	148.4
[M-H]-	199.053134	143.2
[M+NH4]+	218.094233	160.6
[M+K]+	239.023568	144.8
[M+H-H2O]+	183.057670	136.4
[M+HCOO]-	245.058611	159.0
[M+CH3COO]-	259.074261	180.4
[M+Na-2H]-	221.035076	146.9
[M]+	200.05986142	144.0
[M]-	200.06095858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe