CID 5238358

Bicyclo(4.2.2)dec-7-ene-9,10-dicarboxylic anhydride

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CCC2C=CC(C1)C3C2C(=O)OC3=O

InChI

InChI=1S/C12H14O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h5-10H,1-4H2

InChIKey

URCPRWSOPFAFOE-UHFFFAOYSA-N

Compound name

4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 206.0943 Da
Monoisotopic Mass: 2.3
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]+	207.101576	137.5
[M+Na]+	229.083518	138.5
[M-H]-	205.087024	137.5
[M+NH4]+	224.128123	138.4
[M+K]+	245.057458	138.6
[M+H-H2O]+	189.091560	136.3
[M+HCOO]-	251.092501	137.6
[M+CH3COO]-	265.108151	137.1
[M+Na-2H]-	227.068966	135.7
[M]+	206.09375142	137.3
[M]-	206.09484858	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe