CID 239990

3-methyl-3-phenylphthalide

Structural Information

Molecular Formula
C15H12O2
SMILES
CC1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3
InChI
InChI=1S/C15H12O2/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(16)17-15/h2-10H,1H3
InChIKey
SPUQBDKMCCUCNO-UHFFFAOYSA-N
Compound name
3-methyl-3-phenyl-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

224.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.090996 147.5
[M+Na]+ 247.072938 157.4
[M-H]- 223.076444 156.5
[M+NH4]+ 242.117543 169.3
[M+K]+ 263.046878 154.5
[M+H-H2O]+ 207.080980 141.4
[M+HCOO]- 269.081921 170.6
[M+CH3COO]- 283.097571 161.9
[M+Na-2H]- 245.058386 154.8
[M]+ 224.08317142 148.9
[M]- 224.08426858 148.9
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

patents stripe