CID 1551553

3-methylglutaconic acid

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

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

InChI

InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

InChIKey

WKRBKYFIJPGYQC-DUXPYHPUSA-N

Compound name

(E)-3-methylpent-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 139
References: 141
Patents: 144.04225 Da
Monoisotopic Mass: 0.3
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]+	145.04953	129.7
[M+Na]+	167.03147	137.4
[M+NH4]+	162.07607	134.9
[M+K]+	183.00541	135.4
[M-H]-	143.03497	125.8
[M+Na-2H]-	165.01692	130.3
[M]+	144.04170	129.1
[M]-	144.04280	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe