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: 428
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	130.6
[M+Na]+	165.08860	138.1
[M-H]-	141.09210	131.3
[M+NH4]+	160.13320	152.7
[M+K]+	181.06254	138.1
[M+H-H2O]+	125.09664	126.9
[M+HCOO]-	187.09758	152.3
[M+CH3COO]-	201.11323	175.1
[M+Na-2H]-	163.07405	136.4
[M]+	142.09883	133.0
[M]-	142.09993	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe