CID 99169

2-pentynoic acid, ethyl ester

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCC#CC(=O)OCC

InChI

InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3

InChIKey

XDPRPKSTFBPPHU-UHFFFAOYSA-N

Compound name

ethyl pent-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 738
Patents: 126.06808 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]+	127.075356	124.2
[M+Na]+	149.057298	133.9
[M-H]-	125.060804	124.3
[M+NH4]+	144.101903	144.5
[M+K]+	165.031238	133.0
[M+H-H2O]+	109.065340	114.0
[M+HCOO]-	171.066281	142.1
[M+CH3COO]-	185.081931	179.7
[M+Na-2H]-	147.042746	129.3
[M]+	126.06753142	121.3
[M]-	126.06862858	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe