CID 363005

Nsc627544

Structural Information

Molecular Formula
C15H20O4
SMILES
CC12CCC(=O)C(C1CCC3C2CC(=O)O3)(C)C=O
InChI
InChI=1S/C15H20O4/c1-14-6-5-12(17)15(2,8-16)11(14)4-3-10-9(14)7-13(18)19-10/h8-11H,3-7H2,1-2H3
InChIKey
HCWZQNNOOOZJLI-UHFFFAOYSA-N
Compound name
6,9a-dimethyl-2,7-dioxo-1,3a,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 156.9
[M+Na]+ 287.12539 164.7
[M-H]- 263.12889 162.2
[M+NH4]+ 282.16999 180.2
[M+K]+ 303.09933 162.4
[M+H-H2O]+ 247.13343 152.7
[M+HCOO]- 309.13437 171.3
[M+CH3COO]- 323.15002 196.6
[M+Na-2H]- 285.11084 160.6
[M]+ 264.13562 155.1
[M]- 264.13672 155.1
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.