CID 12754025

7517-82-0

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

CC1=CC=CC=C1C#CC(=O)OC

InChI

InChI=1S/C11H10O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h3-6H,1-2H3

InChIKey

PYEFBLSKCJMIBB-UHFFFAOYSA-N

Compound name

methyl 3-(2-methylphenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 174.06808 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]+	175.075356	138.1
[M+Na]+	197.057298	148.7
[M-H]-	173.060804	140.6
[M+NH4]+	192.101903	156.5
[M+K]+	213.031238	145.1
[M+H-H2O]+	157.065340	126.7
[M+HCOO]-	219.066281	156.1
[M+CH3COO]-	233.081931	187.2
[M+Na-2H]-	195.042746	142.5
[M]+	174.06753142	134.3
[M]-	174.06862858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe