CID 390805

Nsc688803

Structural Information

Molecular Formula
C18H20O6
SMILES
CCCC(=O)OC1=CC2=C(C(=CC(=O)O2)C)C(=C1)OC(=O)CCC
InChI
InChI=1S/C18H20O6/c1-4-6-15(19)22-12-9-13(23-16(20)7-5-2)18-11(3)8-17(21)24-14(18)10-12/h8-10H,4-7H2,1-3H3
InChIKey
NSTQZMJZUASRCW-UHFFFAOYSA-N
Compound name
(5-butanoyloxy-4-methyl-2-oxochromen-7-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.12598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 174.1
[M+Na]+ 355.11520 182.6
[M-H]- 331.11870 179.7
[M+NH4]+ 350.15980 188.2
[M+K]+ 371.08914 181.9
[M+H-H2O]+ 315.12324 166.8
[M+HCOO]- 377.12418 194.4
[M+CH3COO]- 391.13983 211.4
[M+Na-2H]- 353.10065 176.8
[M]+ 332.12543 183.4
[M]- 332.12653 183.4
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.