CID 2734289

1,1-cyclohexanediacetic anhydride

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

C1CCC2(CC1)CC(=O)OC(=O)C2

InChI

InChI=1S/C10H14O3/c11-8-6-10(7-9(12)13-8)4-2-1-3-5-10/h1-7H2

InChIKey

XNDSIASQMRYFSW-UHFFFAOYSA-N

Compound name

3-oxaspiro[5.5]undecane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 335
Patents: 182.0943 Da
Monoisotopic Mass: 2.1
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]+	183.101576	137.4
[M+Na]+	205.083518	142.7
[M-H]-	181.087024	142.9
[M+NH4]+	200.128123	157.9
[M+K]+	221.057458	142.5
[M+H-H2O]+	165.091560	131.8
[M+HCOO]-	227.092501	154.6
[M+CH3COO]-	241.108151	177.6
[M+Na-2H]-	203.068966	143.7
[M]+	182.09375142	131.5
[M]-	182.09484858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe