CID 134557

3477-94-9

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C10H11ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2

InChIKey

SOEGKTCFKODFPT-UHFFFAOYSA-N

Compound name

(3-chloro-2-hydroxypropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 214.03967 Da
Monoisotopic Mass: 2.2
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]+	215.046946	143.1
[M+Na]+	237.028888	150.2
[M-H]-	213.032394	145.1
[M+NH4]+	232.073493	161.7
[M+K]+	253.002828	147.0
[M+H-H2O]+	197.036930	138.2
[M+HCOO]-	259.037871	160.3
[M+CH3COO]-	273.053521	181.7
[M+Na-2H]-	235.014336	147.4
[M]+	214.03912142	145.8
[M]-	214.04021858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe