CID 134557

1-benzoyloxy-3-chloropropan-2-ol

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: 7
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]+	215.04695	143.1
[M+Na]+	237.02889	150.2
[M-H]-	213.03239	145.1
[M+NH4]+	232.07349	161.7
[M+K]+	253.00283	147.0
[M+H-H2O]+	197.03693	138.2
[M+HCOO]-	259.03787	160.3
[M+CH3COO]-	273.05352	181.7
[M+Na-2H]-	235.01434	147.4
[M]+	214.03912	145.8
[M]-	214.04022	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe