CID 11480487

Tert-butyl but-2-ynoate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

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

InChI

InChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h1-4H3

InChIKey

SQMITIWFLFJKAL-UHFFFAOYSA-N

Compound name

tert-butyl but-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 140.08372 Da
Monoisotopic Mass: 2.1
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]+	141.09100	131.0
[M+Na]+	163.07294	140.6
[M-H]-	139.07644	131.2
[M+NH4]+	158.11754	150.9
[M+K]+	179.04688	139.9
[M+H-H2O]+	123.08098	121.2
[M+HCOO]-	185.08192	147.2
[M+CH3COO]-	199.09757	182.7
[M+Na-2H]-	161.05839	135.9
[M]+	140.08317	127.9
[M]-	140.08427	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.