CID 3082165

4-methylumbelliferyl caprylate

Structural Information

Molecular Formula
C18H22O4
SMILES
CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
InChIKey
WZEWYQWWSCVHCP-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

139
Patents

302.1518 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 170.6
[M+Na]+ 325.14102 178.5
[M-H]- 301.14452 175.7
[M+NH4]+ 320.18562 185.9
[M+K]+ 341.11496 176.3
[M+H-H2O]+ 285.14906 163.2
[M+HCOO]- 347.15000 191.3
[M+CH3COO]- 361.16565 206.2
[M+Na-2H]- 323.12647 174.8
[M]+ 302.15125 177.9
[M]- 302.15235 177.9
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