CID 15811386

Methyl 3-(4-acetylphenyl)prop-2-ynoate

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC(=O)C1=CC=C(C=C1)C#CC(=O)OC

InChI

InChI=1S/C12H10O3/c1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2/h3-4,6-7H,1-2H3

InChIKey

QYLPVADGULPPJA-UHFFFAOYSA-N

Compound name

methyl 3-(4-acetylphenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.06299 Da
Monoisotopic Mass: 2.1
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]+	203.070266	145.3
[M+Na]+	225.052208	155.4
[M-H]-	201.055714	147.7
[M+NH4]+	220.096813	162.4
[M+K]+	241.026148	151.9
[M+H-H2O]+	185.060250	133.6
[M+HCOO]-	247.061191	162.4
[M+CH3COO]-	261.076841	191.7
[M+Na-2H]-	223.037656	147.9
[M]+	202.06244142	141.8
[M]-	202.06353858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.