CID 138040058

1124378-87-5

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C/C(=C\C(=O)OC(C)(C)C)/C=O

InChI

InChI=1S/C9H14O3/c1-7(6-10)5-8(11)12-9(2,3)4/h5-6H,1-4H3/b7-5+

InChIKey

GPEAWMGSTTWHOI-FNORWQNLSA-N

Compound name

tert-butyl (E)-3-methyl-4-oxobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0943 Da
Monoisotopic Mass: 1.2
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]+	171.101576	136.4
[M+Na]+	193.083518	143.6
[M-H]-	169.087024	136.9
[M+NH4]+	188.128123	157.2
[M+K]+	209.057458	143.6
[M+H-H2O]+	153.091560	132.4
[M+HCOO]-	215.092501	157.2
[M+CH3COO]-	229.108151	179.3
[M+Na-2H]-	191.068966	140.5
[M]+	170.09375142	139.2
[M]-	170.09484858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.