CID 138378

Methyl phenylpropiolate

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

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

InChI

InChI=1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3

InChIKey

JFGWPXKGINUNDH-UHFFFAOYSA-N

Compound name

methyl 3-phenylprop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 342
Patents: 160.05243 Da
Monoisotopic Mass: 2.4
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]+	161.059706	135.0
[M+Na]+	183.041648	145.1
[M-H]-	159.045154	137.3
[M+NH4]+	178.086253	153.6
[M+K]+	199.015588	141.6
[M+H-H2O]+	143.049690	123.5
[M+HCOO]-	205.050631	153.3
[M+CH3COO]-	219.066281	183.5
[M+Na-2H]-	181.027096	140.4
[M]+	160.05188142	130.5
[M]-	160.05297858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe