CID 54680875

4-hydroxy-3-octanoyl-2h-chromen-2-one

Structural Information

Molecular Formula
C17H20O4
SMILES
CCCCCCCC(=O)C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C17H20O4/c1-2-3-4-5-6-10-13(18)15-16(19)12-9-7-8-11-14(12)21-17(15)20/h7-9,11,19H,2-6,10H2,1H3
InChIKey
NOPDVVVDJIYEHN-UHFFFAOYSA-N
Compound name
4-hydroxy-3-octanoylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.13617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 166.1
[M+Na]+ 311.12539 173.9
[M-H]- 287.12889 169.9
[M+NH4]+ 306.16999 181.1
[M+K]+ 327.09933 171.1
[M+H-H2O]+ 271.13343 159.2
[M+HCOO]- 333.13437 185.6
[M+CH3COO]- 347.15002 201.4
[M+Na-2H]- 309.11084 170.4
[M]+ 288.13562 171.3
[M]- 288.13672 171.3
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.