CID 367297

Nsc636856

Structural Information

Molecular Formula
C15H16O5
SMILES
CC(=O)C1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C)O
InChI
InChI=1S/C15H16O5/c1-7(16)10-12(18)9-5-6-15(3,4)20-14(9)11(8(2)17)13(10)19/h5-6,18-19H,1-4H3
InChIKey
LNNTXSWGOPSSES-UHFFFAOYSA-N
Compound name
1-(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 158.1
[M+Na]+ 299.08898 167.8
[M-H]- 275.09248 161.8
[M+NH4]+ 294.13358 175.4
[M+K]+ 315.06292 166.5
[M+H-H2O]+ 259.09702 153.4
[M+HCOO]- 321.09796 174.5
[M+CH3COO]- 335.11361 198.8
[M+Na-2H]- 297.07443 161.3
[M]+ 276.09921 161.6
[M]- 276.10031 161.6
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.