CID 143950

Ethyl pent-4-ynoate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCOC(=O)CCC#C

InChI

InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3

InChIKey

WXFVBLCWAIVAFN-UHFFFAOYSA-N

Compound name

ethyl pent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 334
Patents: 126.06808 Da
Monoisotopic Mass: 1.0
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]+	127.07536	123.6
[M+Na]+	149.05730	133.1
[M-H]-	125.06080	123.6
[M+NH4]+	144.10190	143.7
[M+K]+	165.03124	132.2
[M+H-H2O]+	109.06534	113.4
[M+HCOO]-	171.06628	141.5
[M+CH3COO]-	185.08193	180.9
[M+Na-2H]-	147.04275	128.7
[M]+	126.06753	120.8
[M]-	126.06863	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe