CID 44842

Butyric acid, o-chlorophenyl ester

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CCCC(=O)OC1=CC=CC=C1Cl

InChI

InChI=1S/C10H11ClO2/c1-2-5-10(12)13-9-7-4-3-6-8(9)11/h3-4,6-7H,2,5H2,1H3

InChIKey

RPQLJCLHDBGBSE-UHFFFAOYSA-N

Compound name

(2-chlorophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 198.04475 Da
Monoisotopic Mass: 3.0
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]+	199.05203	139.3
[M+Na]+	221.03397	153.1
[M+NH4]+	216.07857	148.1
[M+K]+	237.00791	145.9
[M-H]-	197.03747	141.3
[M+Na-2H]-	219.01942	146.4
[M]+	198.04420	142.1
[M]-	198.04530	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe