CID 53940530

Methyl 2-methylbut-3-ynoate

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC(C#C)C(=O)OC

InChI

InChI=1S/C6H8O2/c1-4-5(2)6(7)8-3/h1,5H,2-3H3

InChIKey

IXLXCUWRPMTLOH-UHFFFAOYSA-N

Compound name

methyl 2-methylbut-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 112.05243 Da
Monoisotopic Mass: 0.9
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]+	113.059706	120.5
[M+Na]+	135.041648	130.2
[M-H]-	111.045154	120.7
[M+NH4]+	130.086253	141.0
[M+K]+	151.015588	129.8
[M+H-H2O]+	95.049690	110.5
[M+HCOO]-	157.050631	137.8
[M+CH3COO]-	171.066281	179.0
[M+Na-2H]-	133.027096	124.9
[M]+	112.05188142	116.8
[M]-	112.05297858	116.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe