CID 15186997

Methyl 2,2-dimethylbut-3-ynoate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

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

InChI

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

InChIKey

JALDGRUZXZRJGJ-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethylbut-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 126.06808 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]+	127.07536	124.9
[M+Na]+	149.05730	134.9
[M+NH4]+	144.10190	128.9
[M+K]+	165.03124	128.0
[M-H]-	125.06080	115.8
[M+Na-2H]-	147.04275	126.0
[M]+	126.06753	122.8
[M]-	126.06863	122.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe