CID 928146

Brn 5446815

Structural Information

Molecular Formula
C18H14O5
SMILES
CC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C
InChI
InChI=1S/C18H14O5/c1-11-3-5-13(6-4-11)23-17-10-21-16-9-14(22-12(2)19)7-8-15(16)18(17)20/h3-10H,1-2H3
InChIKey
WIZXGOPTWBZLCR-UHFFFAOYSA-N
Compound name
[3-(4-methylphenoxy)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.08414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 167.8
[M+Na]+ 333.07336 177.7
[M-H]- 309.07686 177.1
[M+NH4]+ 328.11796 182.3
[M+K]+ 349.04730 176.0
[M+H-H2O]+ 293.08140 159.4
[M+HCOO]- 355.08234 190.0
[M+CH3COO]- 369.09799 205.8
[M+Na-2H]- 331.05881 173.7
[M]+ 310.08359 174.2
[M]- 310.08469 174.2
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