CID 389002

Nsc684434

Structural Information

Molecular Formula
C15H16O5
SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
InChI
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
InChIKey
DKEANOQWICTXTP-UHFFFAOYSA-N
Compound name
8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

276.09976 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 159.8
[M+Na]+ 299.08898 167.3
[M-H]- 275.09248 162.7
[M+NH4]+ 294.13358 174.3
[M+K]+ 315.06292 165.9
[M+H-H2O]+ 259.09702 153.6
[M+HCOO]- 321.09796 176.6
[M+CH3COO]- 335.11361 197.3
[M+Na-2H]- 297.07443 162.4
[M]+ 276.09921 162.7
[M]- 276.10031 162.7
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

patents stripe