CID 390925

Nsc689146

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC#CCOC(=O)C1=CC=CC=C1OC(=O)C

InChI

InChI=1S/C13H12O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h5-8H,9H2,1-2H3

InChIKey

PAQABXKMCYMUHM-UHFFFAOYSA-N

Compound name

but-2-ynyl 2-acetyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 232.07356 Da
Monoisotopic Mass: 1.9
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]+	233.08084	151.7
[M+Na]+	255.06278	161.2
[M-H]-	231.06628	153.8
[M+NH4]+	250.10738	167.5
[M+K]+	271.03672	158.1
[M+H-H2O]+	215.07082	139.5
[M+HCOO]-	277.07176	168.7
[M+CH3COO]-	291.08741	196.2
[M+Na-2H]-	253.04823	153.8
[M]+	232.07301	149.8
[M]-	232.07411	149.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.