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: 140
References: 403
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]+	145.049526	128.1
[M+Na]+	167.031468	134.7
[M-H]-	143.034974	125.8
[M+NH4]+	162.076073	147.9
[M+K]+	183.005408	134.1
[M+H-H2O]+	127.039510	124.0
[M+HCOO]-	189.040451	147.5
[M+CH3COO]-	203.056101	169.1
[M+Na-2H]-	165.016916	130.4
[M]+	144.04170142	127.2
[M]-	144.04279858	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe