CID 85329

Ethyl hex-2-ynoate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCC#CC(=O)OCC

InChI

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3

InChIKey

ZFMNCZDBAHELNX-UHFFFAOYSA-N

Compound name

ethyl hex-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 77
Patents: 140.08372 Da
Monoisotopic Mass: 2.4
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]+	141.090996	128.3
[M+Na]+	163.072938	137.6
[M-H]-	139.076444	128.1
[M+NH4]+	158.117543	148.0
[M+K]+	179.046878	136.4
[M+H-H2O]+	123.080980	117.9
[M+HCOO]-	185.081921	145.9
[M+CH3COO]-	199.097571	182.4
[M+Na-2H]-	161.058386	132.9
[M]+	140.08317142	125.7
[M]-	140.08426858	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe