CID 7314264

58113-30-7

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CC(=O)C1=CC(=C(C=C1)OCCCCl)OC

InChI

InChI=1S/C12H15ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3

InChIKey

RBBVSSYQKVBALO-UHFFFAOYSA-N

Compound name

1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 234
Patents: 242.07097 Da
Monoisotopic Mass: 2.5
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]+	243.078246	150.4
[M+Na]+	265.060188	159.2
[M-H]-	241.063694	154.2
[M+NH4]+	260.104793	169.3
[M+K]+	281.034128	156.0
[M+H-H2O]+	225.068230	145.3
[M+HCOO]-	287.069171	169.4
[M+CH3COO]-	301.084821	192.5
[M+Na-2H]-	263.045636	154.1
[M]+	242.07042142	157.3
[M]-	242.07151858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe