CID 773292

314742-79-5

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)C)CC3=CC=CC=C3
InChI
InChI=1S/C20H18O4/c1-13(21)12-23-16-8-9-17-14(2)18(20(22)24-19(17)11-16)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3
InChIKey
OZBXBTCNDOZWEY-UHFFFAOYSA-N
Compound name
3-benzyl-4-methyl-7-(2-oxopropoxy)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.1205 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 174.2
[M+Na]+ 345.10972 183.3
[M-H]- 321.11322 183.0
[M+NH4]+ 340.15432 188.2
[M+K]+ 361.08366 180.4
[M+H-H2O]+ 305.11776 165.6
[M+HCOO]- 367.11870 195.4
[M+CH3COO]- 381.13435 210.2
[M+Na-2H]- 343.09517 178.8
[M]+ 322.11995 179.8
[M]- 322.12105 179.8
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

No patent data available for this compound.