CID 71586903

3-isopropenylpentanedioic acid

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)

InChIKey

PULOWZXUQOLRBK-UHFFFAOYSA-N

Compound name

3-prop-1-en-2-ylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 32
Patents: 172.07356 Da
Monoisotopic Mass: 0.7
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]+	173.080836	137.0
[M+Na]+	195.062778	142.5
[M-H]-	171.066284	134.4
[M+NH4]+	190.107383	155.6
[M+K]+	211.036718	141.9
[M+H-H2O]+	155.070820	132.6
[M+HCOO]-	217.071761	154.7
[M+CH3COO]-	231.087411	176.8
[M+Na-2H]-	193.048226	137.1
[M]+	172.07301142	136.3
[M]-	172.07410858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe