CID 5932723

2-allyl-2-(1-butenyl)malonic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CC/C=C/C(CC=C)(C(=O)O)C(=O)O

InChI

InChI=1S/C10H14O4/c1-3-5-7-10(6-4-2,8(11)12)9(13)14/h4-5,7H,2-3,6H2,1H3,(H,11,12)(H,13,14)/b7-5+

InChIKey

CPVNSIXHGLVYQN-FNORWQNLSA-N

Compound name

2-[(E)-but-1-enyl]-2-prop-2-enylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.0892 Da
Monoisotopic Mass: 1.9
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]+	199.096476	144.0
[M+Na]+	221.078418	149.8
[M-H]-	197.081924	141.2
[M+NH4]+	216.123023	161.7
[M+K]+	237.052358	147.6
[M+H-H2O]+	181.086460	139.9
[M+HCOO]-	243.087401	161.7
[M+CH3COO]-	257.103051	179.6
[M+Na-2H]-	219.063866	146.4
[M]+	198.08865142	144.1
[M]-	198.08974858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe