CID 137431

Butanedioic acid, trimethyl-

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)

InChIKey

KJDGGLOKWHMBOX-UHFFFAOYSA-N

Compound name

2,2,3-trimethylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 796
Patents: 160.07356 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]+	161.08084	132.5
[M+Na]+	183.06278	138.7
[M-H]-	159.06628	130.3
[M+NH4]+	178.10738	151.8
[M+K]+	199.03672	139.0
[M+H-H2O]+	143.07082	128.9
[M+HCOO]-	205.07176	149.8
[M+CH3COO]-	219.08741	174.0
[M+Na-2H]-	181.04823	135.2
[M]+	160.07301	132.3
[M]-	160.07411	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe