CID 5356726

Monobutyl maleate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCCCOC(=O)/C=C\C(=O)O

InChI

InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-

InChIKey

UTOVMEACOLCUCK-PLNGDYQASA-N

Compound name

(Z)-4-butoxy-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 30546
Patents: 172.07356 Da
Monoisotopic Mass: 1.1
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]+	173.08084	138.0
[M+Na]+	195.06278	146.2
[M+NH4]+	190.10738	143.3
[M+K]+	211.03672	142.5
[M-H]-	171.06628	134.7
[M+Na-2H]-	193.04823	139.0
[M]+	172.07301	137.6
[M]-	172.07411	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe