CID 854482

Methyl 4-{[(4-methyl-2-oxo-2h-chromen-7-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C19H16O5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C19H16O5/c1-12-9-18(20)24-17-10-15(7-8-16(12)17)23-11-13-3-5-14(6-4-13)19(21)22-2/h3-10H,11H2,1-2H3
InChIKey
SXKPOYYSOOKSTB-UHFFFAOYSA-N
Compound name
methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

324.09976 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 172.6
[M+Na]+ 347.08898 182.0
[M-H]- 323.09248 181.7
[M+NH4]+ 342.13358 186.5
[M+K]+ 363.06292 180.1
[M+H-H2O]+ 307.09702 164.0
[M+HCOO]- 369.09796 194.4
[M+CH3COO]- 383.11361 208.7
[M+Na-2H]- 345.07443 177.9
[M]+ 324.09921 179.3
[M]- 324.10031 179.3
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