CID 7021469

10224-72-3

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

COC(=O)C1(CCC1)C(=O)OC

InChI

InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3

InChIKey

KIFHUHBBUBVJNH-UHFFFAOYSA-N

Compound name

dimethyl cyclobutane-1,1-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 172.07356 Da
Monoisotopic Mass: 1.0
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]+	173.08084	135.3
[M+Na]+	195.06278	140.6
[M-H]-	171.06628	138.9
[M+NH4]+	190.10738	150.8
[M+K]+	211.03672	144.7
[M+H-H2O]+	155.07082	126.3
[M+HCOO]-	217.07176	156.0
[M+CH3COO]-	231.08741	180.8
[M+Na-2H]-	193.04823	139.7
[M]+	172.07301	146.2
[M]-	172.07411	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe