CID 93909

57981-99-4

Structural Information

Molecular Formula

C₁₀H₉ClO₄

SMILES

CC(=O)OC1=CC(=C(C=C1)OC(=O)C)Cl

InChI

InChI=1S/C10H9ClO4/c1-6(12)14-8-3-4-10(9(11)5-8)15-7(2)13/h3-5H,1-2H3

InChIKey

BJNWFLGHFAIHAX-UHFFFAOYSA-N

Compound name

(4-acetyloxy-3-chlorophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 174
Patents: 228.01894 Da
Monoisotopic Mass: 2.3
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]+	229.02622	142.1
[M+Na]+	251.00816	151.9
[M-H]-	227.01166	146.5
[M+NH4]+	246.05276	161.5
[M+K]+	266.98210	149.7
[M+H-H2O]+	211.01620	137.5
[M+HCOO]-	273.01714	161.3
[M+CH3COO]-	287.03279	187.2
[M+Na-2H]-	248.99361	145.9
[M]+	228.01839	148.3
[M]-	228.01949	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe