CID 54688888

Hydroxycoumarin deriv. 25

Structural Information

Molecular Formula
C21H20O6
SMILES
CCOC(=O)C1=CC(=CC=C1)OCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C21H20O6/c1-2-25-20(23)14-7-5-8-15(13-14)26-12-6-10-17-19(22)16-9-3-4-11-18(16)27-21(17)24/h3-5,7-9,11,13,22H,2,6,10,12H2,1H3
InChIKey
MXQQOMIHZHYIFT-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

368.12598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.2
[M+Na]+ 391.11520 192.8
[M-H]- 367.11870 192.3
[M+NH4]+ 386.15980 196.3
[M+K]+ 407.08914 190.5
[M+H-H2O]+ 351.12324 176.0
[M+HCOO]- 413.12418 204.8
[M+CH3COO]- 427.13983 214.6
[M+Na-2H]- 389.10065 189.0
[M]+ 368.12543 192.1
[M]- 368.12653 192.1
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

No patent data available for this compound.