CID 128588

Mcpmb

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

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

InChI

InChI=1S/C12H15ClO2/c1-8(2)11(12(14)15-3)9-4-6-10(13)7-5-9/h4-8,11H,1-3H3

InChIKey

YLOVJTBYAMJJPN-UHFFFAOYSA-N

Compound name

methyl 2-(4-chlorophenyl)-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 226.07605 Da
Monoisotopic Mass: 3.7
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]+	227.08333	147.8
[M+Na]+	249.06527	155.3
[M-H]-	225.06877	151.4
[M+NH4]+	244.10987	167.0
[M+K]+	265.03921	152.5
[M+H-H2O]+	209.07331	143.0
[M+HCOO]-	271.07425	164.6
[M+CH3COO]-	285.08990	190.4
[M+Na-2H]-	247.05072	149.7
[M]+	226.07550	151.6
[M]-	226.07660	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe