CID 120049

4-butylbenzoyl chloride

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CCCCC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3

InChIKey

OUOWCSJYDCPVDM-UHFFFAOYSA-N

Compound name

4-butylbenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 688
Patents: 196.06549 Da
Monoisotopic Mass: 5.0
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]+	197.07277	140.8
[M+Na]+	219.05471	154.9
[M+NH4]+	214.09931	150.1
[M+K]+	235.02865	146.9
[M-H]-	195.05821	143.4
[M+Na-2H]-	217.04016	148.2
[M]+	196.06494	143.9
[M]-	196.06604	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe