CID 15515166

4-(3-chloro-1-oxopropoxy)benzoic acid

Structural Information

Molecular Formula

C₁₀H₉ClO₄

SMILES

C1=CC(=CC=C1C(=O)O)OC(=O)CCCl

InChI

InChI=1S/C10H9ClO4/c11-6-5-9(12)15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

YNGFWSBKBIYCBJ-UHFFFAOYSA-N

Compound name

4-(3-chloropropanoyloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.01894 Da
Monoisotopic Mass: 1.7
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	144.7
[M+Na]+	251.00816	156.6
[M+NH4]+	246.05276	151.6
[M+K]+	266.98210	151.6
[M-H]-	227.01166	144.6
[M+Na-2H]-	248.99361	149.8
[M]+	228.01839	146.4
[M]-	228.01949	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe