CID 2776723

1-[3-(chloromethyl)-4-methoxyphenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3

InChIKey

BNLRVFJSVGTTGG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 198.04475 Da
Monoisotopic Mass: 2.0
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]+	199.05203	138.0
[M+Na]+	221.03397	147.7
[M-H]-	197.03747	142.1
[M+NH4]+	216.07857	158.7
[M+K]+	237.00791	144.5
[M+H-H2O]+	181.04201	133.5
[M+HCOO]-	243.04295	157.4
[M+CH3COO]-	257.05860	184.5
[M+Na-2H]-	219.01942	142.8
[M]+	198.04420	142.6
[M]-	198.04530	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe