CID 369179

24539-28-4

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

COC(=O)C12C3C4C1C5C2C3C45C(=O)O

InChI

InChI=1S/C11H10O4/c1-15-9(14)11-5-2-6(11)4-7(11)3(5)10(2,4)8(12)13/h2-7H,1H3,(H,12,13)

InChIKey

ARRJEFLYRAVFJA-UHFFFAOYSA-N

Compound name

4-methoxycarbonylcubane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 206.0579 Da
Monoisotopic Mass: -0.3
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]+	207.065176	215.8
[M+Na]+	229.047118	215.4
[M-H]-	205.050624	219.2
[M+NH4]+	224.091723	211.1
[M+K]+	245.021058	219.8
[M+H-H2O]+	189.055160	203.9
[M+HCOO]-	251.056101	216.5
[M+CH3COO]-	265.071751	261.0
[M+Na-2H]-	227.032566	209.1
[M]+	206.05735142	235.5
[M]-	206.05844858	235.5

Literature stripe

literature stripe

Patent stripe

patents stripe