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

literature stripe

Patent stripe

patents stripe