CID 44150272

Einecs 286-141-0

Structural Information

Molecular Formula
C14H20O4
SMILES
CC1(COC(=O)C2CC=CCC2(C(=O)OC1)C)C
InChI
InChI=1S/C14H20O4/c1-13(2)8-17-11(15)10-6-4-5-7-14(10,3)12(16)18-9-13/h4-5,10H,6-9H2,1-3H3
InChIKey
KTUZUPSQYOXSOR-UHFFFAOYSA-N
Compound name
4,4,7a-trimethyl-5,8,11,11a-tetrahydro-3H-2,6-benzodioxonine-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.13615 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 200.0
[M+Na]+ 275.12537 201.4
[M-H]- 251.12887 199.8
[M+NH4]+ 270.16997 200.0
[M+K]+ 291.09931 199.5
[M+H-H2O]+ 235.13341 191.5
[M+HCOO]- 297.13435 200.5
[M+CH3COO]- 311.15000 201.0
[M+Na-2H]- 273.11082 201.6
[M]+ 252.13560 200.1
[M]- 252.13670 200.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.