CID 12678200

Methyl 2-chloro-3-phenylpropionate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChIKey

DWKOUAHXOPJAHG-UHFFFAOYSA-N

Compound name

methyl 2-chloro-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 198.04475 Da
Monoisotopic Mass: 2.7
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]+	199.05203	139.8
[M+Na]+	221.03397	152.9
[M+NH4]+	216.07857	148.6
[M+K]+	237.00791	146.3
[M-H]-	197.03747	141.6
[M+Na-2H]-	219.01942	146.8
[M]+	198.04420	142.4
[M]-	198.04530	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe