CID 607709

Bicyclo[2.2.2]octane-1,4-dicarboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C1CC2(CCC1(CC2)C(=O)O)C(=O)O

InChI

InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)

InChIKey

KVOACUMJSXEJQT-UHFFFAOYSA-N

Compound name

bicyclo[2.2.2]octane-1,4-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 466
Patents: 198.0892 Da
Monoisotopic Mass: 0.6
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]+	199.09648	145.9
[M+Na]+	221.07842	150.0
[M-H]-	197.08192	139.8
[M+NH4]+	216.12302	171.4
[M+K]+	237.05236	147.9
[M+H-H2O]+	181.08646	142.7
[M+HCOO]-	243.08740	153.4
[M+CH3COO]-	257.10305	182.4
[M+Na-2H]-	219.06387	156.4
[M]+	198.08865	145.5
[M]-	198.08975	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe