CID 87583

4-methylumbelliferyl heptanoate

Structural Information

Molecular Formula
C17H20O4
SMILES
CCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C17H20O4/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13/h8-11H,3-7H2,1-2H3
InChIKey
FFNBFZWIBOIPIV-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

353
Patents

288.13617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 165.4
[M+Na]+ 311.12539 179.2
[M+NH4]+ 306.16999 172.6
[M+K]+ 327.09933 172.2
[M-H]- 287.12889 168.6
[M+Na-2H]- 309.11084 170.2
[M]+ 288.13562 168.3
[M]- 288.13672 168.3
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

patents stripe