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]+ 323.127776 174.2
[M+Na]+ 345.109718 183.3
[M-H]- 321.113224 183.0
[M+NH4]+ 340.154323 188.2
[M+K]+ 361.083658 180.4
[M+H-H2O]+ 305.117760 165.6
[M+HCOO]- 367.118701 195.4
[M+CH3COO]- 381.134351 210.2
[M+Na-2H]- 343.095166 178.8
[M]+ 322.11995142 179.8
[M]- 322.12104858 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.