CID 11804837

Ethyl hex-5-ynoate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCOC(=O)CCCC#C

InChI

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h1H,4-7H2,2H3

InChIKey

XCUBTXGFDAVUKB-UHFFFAOYSA-N

Compound name

ethyl hex-5-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 140.08372 Da
Monoisotopic Mass: 1.3
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	127.7
[M+Na]+	163.072938	136.8
[M-H]-	139.076444	127.4
[M+NH4]+	158.117543	147.2
[M+K]+	179.046878	135.6
[M+H-H2O]+	123.080980	117.2
[M+HCOO]-	185.081921	145.3
[M+CH3COO]-	199.097571	183.6
[M+Na-2H]-	161.058386	132.3
[M]+	140.08317142	125.2
[M]-	140.08426858	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe