CID 141480

29412-62-2

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

COC(=O)C12C3C4C1C5C2C3C45C(=O)OC

InChI

InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3

InChIKey

OXBMFCGRQJNAOY-UHFFFAOYSA-N

Compound name

dimethyl cubane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 220.07356 Da
Monoisotopic Mass: 0.0
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]+	221.08084	215.3
[M+Na]+	243.06278	214.9
[M-H]-	219.06628	219.0
[M+NH4]+	238.10738	210.7
[M+K]+	259.03672	219.5
[M+H-H2O]+	203.07082	203.5
[M+HCOO]-	265.07176	216.3
[M+CH3COO]-	279.08741	262.3
[M+Na-2H]-	241.04823	208.8
[M]+	220.07301	235.6
[M]-	220.07411	235.6

Literature stripe

literature stripe

Patent stripe

patents stripe