CID 138651

6065-54-9

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-7(2,5(8)10-3)6(9)11-4/h1-4H3

InChIKey

CAFVGIPKHPBMJS-UHFFFAOYSA-N

Compound name

dimethyl 2,2-dimethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 160.07356 Da
Monoisotopic Mass: 1.1
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	131.4
[M+Na]+	183.06278	138.9
[M-H]-	159.06628	132.1
[M+NH4]+	178.10738	152.5
[M+K]+	199.03672	140.5
[M+H-H2O]+	143.07082	127.4
[M+HCOO]-	205.07176	152.8
[M+CH3COO]-	219.08741	176.9
[M+Na-2H]-	181.04823	136.5
[M]+	160.07301	135.7
[M]-	160.07411	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe