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]+ 265.143446 156.9
[M+Na]+ 287.125388 164.7
[M-H]- 263.128894 162.2
[M+NH4]+ 282.169993 180.2
[M+K]+ 303.099328 162.4
[M+H-H2O]+ 247.133430 152.7
[M+HCOO]- 309.134371 171.3
[M+CH3COO]- 323.150021 196.6
[M+Na-2H]- 285.110836 160.6
[M]+ 264.13562142 155.1
[M]- 264.13671858 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.