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]+ 315.13796 174.6
[M+Na]+ 337.11990 184.6
[M-H]- 313.12340 186.8
[M+NH4]+ 332.16450 192.7
[M+K]+ 353.09384 179.8
[M+H-H2O]+ 297.12794 166.5
[M+HCOO]- 359.12888 196.5
[M+CH3COO]- 373.14453 187.5
[M+Na-2H]- 335.10535 178.6
[M]+ 314.13013 176.5
[M]- 314.13123 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.