CID 5466199

Nsc681245

Structural Information

Molecular Formula
C13H12O5
SMILES
CCCC1=CC(=O)OC2=C(C(=CC(=C12)O)O)C=O
InChI
InChI=1S/C13H12O5/c1-2-3-7-4-11(17)18-13-8(6-14)9(15)5-10(16)12(7)13/h4-6,15-16H,2-3H2,1H3
InChIKey
ZAJHTCIZKOYEAX-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-oxo-4-propylchromene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

248.06847 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 149.7
[M+Na]+ 271.057688 160.9
[M-H]- 247.061194 153.7
[M+NH4]+ 266.102293 166.4
[M+K]+ 287.031628 158.4
[M+H-H2O]+ 231.065730 144.0
[M+HCOO]- 293.066671 170.3
[M+CH3COO]- 307.082321 191.0
[M+Na-2H]- 269.043136 155.7
[M]+ 248.06792142 154.7
[M]- 248.06901858 154.7
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

patents stripe