CID 10932441

15893-42-2

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3

InChIKey

FQVJPHCAWYRYCK-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)propanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 198.04475 Da
Monoisotopic Mass: 2.9
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	138.9
[M+Na]+	221.033968	147.7
[M-H]-	197.037474	142.6
[M+NH4]+	216.078573	159.3
[M+K]+	237.007908	144.4
[M+H-H2O]+	181.042010	134.1
[M+HCOO]-	243.042951	158.3
[M+CH3COO]-	257.058601	183.3
[M+Na-2H]-	219.019416	144.3
[M]+	198.04420142	143.2
[M]-	198.04529858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe