CID 263532

Nsc98024

Structural Information

Molecular Formula
C16H20O4
SMILES
CC(=CCC1=C(C(=O)C(=C(C1=O)O)CC=C(C)C)O)C
InChI
InChI=1S/C16H20O4/c1-9(2)5-7-11-13(17)15(19)12(8-6-10(3)4)16(20)14(11)18/h5-6,17,20H,7-8H2,1-4H3
InChIKey
APLSNGWAJOIUHT-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 161.5
[M+Na]+ 299.12539 169.3
[M-H]- 275.12889 162.9
[M+NH4]+ 294.16999 177.3
[M+K]+ 315.09933 165.2
[M+H-H2O]+ 259.13343 156.5
[M+HCOO]- 321.13437 179.0
[M+CH3COO]- 335.15002 199.3
[M+Na-2H]- 297.11084 158.6
[M]+ 276.13562 162.4
[M]- 276.13672 162.4
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.