CID 2759642

6836-18-6

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

COC1=CC=C(C=C1)CCCC(=O)Cl

InChI

InChI=1S/C11H13ClO2/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3

InChIKey

RMNFNJLSEHCPTJ-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)butanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 212.06041 Da
Monoisotopic Mass: 3.3
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]+	213.06769	143.7
[M+Na]+	235.04963	152.0
[M-H]-	211.05313	147.2
[M+NH4]+	230.09423	163.5
[M+K]+	251.02357	148.5
[M+H-H2O]+	195.05767	138.7
[M+HCOO]-	257.05861	162.7
[M+CH3COO]-	271.07426	186.3
[M+Na-2H]-	233.03508	148.5
[M]+	212.05986	148.3
[M]-	212.06096	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe