CID 88024514

4936-19-0

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C1CCCC2=C(CC1)C(=O)OC2=O

InChI

InChI=1S/C10H12O3/c11-9-7-5-3-1-2-4-6-8(7)10(12)13-9/h1-6H2

InChIKey

TYHJNFNJPLZGIM-UHFFFAOYSA-N

Compound name

4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 180.07864 Da
Monoisotopic Mass: 2.4
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]+	181.085916	152.4
[M+Na]+	203.067858	157.5
[M-H]-	179.071364	154.9
[M+NH4]+	198.112463	162.1
[M+K]+	219.041798	158.1
[M+H-H2O]+	163.075900	149.2
[M+HCOO]-	225.076841	161.3
[M+CH3COO]-	239.092491	220.5
[M+Na-2H]-	201.053306	152.2
[M]+	180.07809142	151.6
[M]-	180.07918858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe