CID 81993

Butyric acid, p-chlorophenyl ester

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-2-3-10(12)13-9-6-4-8(11)5-7-9/h4-7H,2-3H2,1H3

InChIKey

CLXDRKZHOMSWBH-UHFFFAOYSA-N

Compound name

(4-chlorophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 198.04475 Da
Monoisotopic Mass: 3.1
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]+	199.052026	139.1
[M+Na]+	221.033968	148.0
[M-H]-	197.037474	142.9
[M+NH4]+	216.078573	159.6
[M+K]+	237.007908	144.7
[M+H-H2O]+	181.042010	134.4
[M+HCOO]-	243.042951	158.6
[M+CH3COO]-	257.058601	182.6
[M+Na-2H]-	219.019416	144.5
[M]+	198.04420142	143.3
[M]-	198.04529858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe