CID 96196

Einecs 227-852-8

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CC2CC1C3C2C(=O)OC3=O

InChI

InChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h4-7H,1-3H2

InChIKey

LQOPXMZSGSTGMF-UHFFFAOYSA-N

Compound name

4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2145
Patents: 166.06299 Da
Monoisotopic Mass: 1.3
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]+	167.070266	133.7
[M+Na]+	189.052208	143.0
[M-H]-	165.055714	138.7
[M+NH4]+	184.096813	161.0
[M+K]+	205.026148	141.9
[M+H-H2O]+	149.060250	131.9
[M+HCOO]-	211.061191	154.1
[M+CH3COO]-	225.076841	148.5
[M+Na-2H]-	187.037656	136.5
[M]+	166.06244142	134.4
[M]-	166.06353858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe