CID 2757638

28478-40-2

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC1=CC(=C(C=C1Cl)C(=O)C)OC

InChI

InChI=1S/C10H11ClO2/c1-6-4-10(13-3)8(7(2)12)5-9(6)11/h4-5H,1-3H3

InChIKey

LEACQUIPGGZTPU-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-methoxy-4-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 198.04475 Da
Monoisotopic Mass: 2.6
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	136.9
[M+Na]+	221.03397	147.5
[M-H]-	197.03747	141.4
[M+NH4]+	216.07857	157.9
[M+K]+	237.00791	144.4
[M+H-H2O]+	181.04201	132.7
[M+HCOO]-	243.04295	156.3
[M+CH3COO]-	257.05860	185.6
[M+Na-2H]-	219.01942	141.1
[M]+	198.04420	142.0
[M]-	198.04530	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe