CID 89863

Tert-butyl 3-methylbut-2-enoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

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

InChI

InChI=1S/C9H16O2/c1-7(2)6-8(10)11-9(3,4)5/h6H,1-5H3

InChIKey

KNXISWJTUXKGCI-UHFFFAOYSA-N

Compound name

tert-butyl 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 156.11504 Da
Monoisotopic Mass: 2.5
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]+	157.122316	135.0
[M+Na]+	179.104258	142.0
[M-H]-	155.107764	135.6
[M+NH4]+	174.148863	156.5
[M+K]+	195.078198	142.1
[M+H-H2O]+	139.112300	131.2
[M+HCOO]-	201.113241	155.4
[M+CH3COO]-	215.128891	178.3
[M+Na-2H]-	177.089706	139.0
[M]+	156.11449142	137.1
[M]-	156.11558858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe