CID 563108

Methyl 2-chloro-2-methyl-3-phenylpropanoate

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

CC(CC1=CC=CC=C1)(C(=O)OC)Cl

InChI

InChI=1S/C11H13ClO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

InChIKey

OOUPJULROAEZBX-UHFFFAOYSA-N

Compound name

methyl 2-chloro-2-methyl-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.06041 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]+	213.06769	144.4
[M+Na]+	235.04963	152.3
[M-H]-	211.05313	148.0
[M+NH4]+	230.09423	164.1
[M+K]+	251.02357	149.2
[M+H-H2O]+	195.05767	139.7
[M+HCOO]-	257.05861	161.9
[M+CH3COO]-	271.07426	184.8
[M+Na-2H]-	233.03508	150.6
[M]+	212.05986	148.1
[M]-	212.06096	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe