CID 10349

2-methylsuccinic acid

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

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

InChI

InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)

InChIKey

WXUAQHNMJWJLTG-UHFFFAOYSA-N

Compound name

2-methylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 69
References: 19232
Patents: 132.04225 Da
Monoisotopic Mass: -0.2
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]+	133.049526	124.9
[M+Na]+	155.031468	131.5
[M-H]-	131.034974	122.7
[M+NH4]+	150.076073	145.1
[M+K]+	171.005408	131.7
[M+H-H2O]+	115.039510	120.8
[M+HCOO]-	177.040451	144.3
[M+CH3COO]-	191.056101	167.7
[M+Na-2H]-	153.016916	127.6
[M]+	132.04170142	124.4
[M]-	132.04279858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe