CID 95020

1,2-diacetoxy-3-chloropropane

Structural Information

Molecular Formula

C₇H₁₁ClO₄

SMILES

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

InChI

InChI=1S/C7H11ClO4/c1-5(9)11-4-7(3-8)12-6(2)10/h7H,3-4H2,1-2H3

InChIKey

GTFUGSXMTMYKRG-UHFFFAOYSA-N

Compound name

(2-acetyloxy-3-chloropropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 194.03459 Da
Monoisotopic Mass: 1.0
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]+	195.04187	136.9
[M+Na]+	217.02381	144.5
[M-H]-	193.02731	137.4
[M+NH4]+	212.06841	157.3
[M+K]+	232.99775	144.0
[M+H-H2O]+	177.03185	133.3
[M+HCOO]-	239.03279	154.5
[M+CH3COO]-	253.04844	181.4
[M+Na-2H]-	215.00926	139.6
[M]+	194.03404	142.9
[M]-	194.03514	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe