CID 5218631

3-phenyl-3-(2,4-xylyl)phthalide

Structural Information

Molecular Formula
C22H18O2
SMILES
CC1=CC(=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=CC=C4)C
InChI
InChI=1S/C22H18O2/c1-15-12-13-19(16(2)14-15)22(17-8-4-3-5-9-17)20-11-7-6-10-18(20)21(23)24-22/h3-14H,1-2H3
InChIKey
ICJWVJJTLSELJF-UHFFFAOYSA-N
Compound name
3-(2,4-dimethylphenyl)-3-phenyl-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13068 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.137956 174.6
[M+Na]+ 337.119898 184.6
[M-H]- 313.123404 186.8
[M+NH4]+ 332.164503 192.7
[M+K]+ 353.093838 179.8
[M+H-H2O]+ 297.127940 166.5
[M+HCOO]- 359.128881 196.5
[M+CH3COO]- 373.144531 187.5
[M+Na-2H]- 335.105346 178.6
[M]+ 314.13013142 176.5
[M]- 314.13122858 176.5
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

No patent data available for this compound.