CID 90470

24342-04-9

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CCC#CC(=O)OC

InChI

InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3

InChIKey

PUMCQAGLTAGULO-UHFFFAOYSA-N

Compound name

methyl pent-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 290
Patents: 112.05243 Da
Monoisotopic Mass: 1.5
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]+	113.059706	120.2
[M+Na]+	135.041648	130.2
[M-H]-	111.045154	120.4
[M+NH4]+	130.086253	140.9
[M+K]+	151.015588	129.5
[M+H-H2O]+	95.049690	110.1
[M+HCOO]-	157.050631	138.4
[M+CH3COO]-	171.066281	177.0
[M+Na-2H]-	133.027096	125.7
[M]+	112.05188142	116.9
[M]-	112.05297858	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe