CID 94885

2-propynyl benzeneacetate

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

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

InChI

InChI=1S/C11H10O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h1,3-7H,8-9H2

InChIKey

PGGKKLLJQLDTQC-UHFFFAOYSA-N

Compound name

prop-2-ynyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.06808 Da
Monoisotopic Mass: 1.8
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]+	175.075356	138.5
[M+Na]+	197.057298	148.0
[M-H]-	173.060804	140.4
[M+NH4]+	192.101903	156.3
[M+K]+	213.031238	144.3
[M+H-H2O]+	157.065340	126.6
[M+HCOO]-	219.066281	156.4
[M+CH3COO]-	233.081931	187.4
[M+Na-2H]-	195.042746	143.4
[M]+	174.06753142	134.4
[M]-	174.06862858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe