CID 639778

Tert-butyl 3-butenoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5H,1,6H2,2-4H3

InChIKey

NGASWKRTXGWPNN-UHFFFAOYSA-N

Compound name

tert-butyl but-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 392
Patents: 142.09938 Da
Monoisotopic Mass: 1.8
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]+	143.10666	132.1
[M+Na]+	165.08860	141.9
[M+NH4]+	160.13320	139.2
[M+K]+	181.06254	137.3
[M-H]-	141.09210	130.3
[M+Na-2H]-	163.07405	135.1
[M]+	142.09883	132.8
[M]-	142.09993	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe