CID 24837954

6-hydroxyisoquadrone

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1(CC23C4CCC1C2CC(=O)C3(OC4=O)CO)C
InChI
InChI=1S/C15H20O4/c1-13(2)6-14-9-4-3-8(13)10(14)5-11(17)15(14,7-16)19-12(9)18/h8-10,16H,3-7H2,1-2H3
InChIKey
WUCRGJAHBCTMHG-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-12,12-dimethyl-6-oxatetracyclo[6.5.0.01,5.02,11]tridecane-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 157.0
[M+Na]+ 287.12539 166.1
[M-H]- 263.12889 162.2
[M+NH4]+ 282.16999 185.8
[M+K]+ 303.09933 162.4
[M+H-H2O]+ 247.13343 155.4
[M+HCOO]- 309.13437 171.7
[M+CH3COO]- 323.15002 169.7
[M+Na-2H]- 285.11084 159.6
[M]+ 264.13562 158.0
[M]- 264.13672 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.