CID 1583742

3-benzyl-7-[(2,6-dichlorobenzyl)oxy]-4-methyl-2h-chromen-2-one

Structural Information

Molecular Formula
C24H18Cl2O3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=C(C=CC=C3Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C24H18Cl2O3/c1-15-18-11-10-17(28-14-20-21(25)8-5-9-22(20)26)13-23(18)29-24(27)19(15)12-16-6-3-2-4-7-16/h2-11,13H,12,14H2,1H3
InChIKey
NJIOUMCCOWNBDM-UHFFFAOYSA-N
Compound name
3-benzyl-7-[(2,6-dichlorophenyl)methoxy]-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

424.0633 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.07058 200.1
[M+Na]+ 447.05252 211.7
[M-H]- 423.05602 211.0
[M+NH4]+ 442.09712 211.4
[M+K]+ 463.02646 204.8
[M+H-H2O]+ 407.06056 190.9
[M+HCOO]- 469.06150 211.9
[M+CH3COO]- 483.07715 210.7
[M+Na-2H]- 445.03797 202.7
[M]+ 424.06275 208.9
[M]- 424.06385 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe