CID 116647

P-cumylphenyl benzoate

Structural Information

Molecular Formula
C22H20O2
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H20O2/c1-22(2,18-11-7-4-8-12-18)19-13-15-20(16-14-19)24-21(23)17-9-5-3-6-10-17/h3-16H,1-2H3
InChIKey
IKYNDBQJTHKDIL-UHFFFAOYSA-N
Compound name
[4-(2-phenylpropan-2-yl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

138
Patents

316.14633 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15361 176.5
[M+Na]+ 339.13555 182.1
[M-H]- 315.13905 185.7
[M+NH4]+ 334.18015 190.0
[M+K]+ 355.10949 177.4
[M+H-H2O]+ 299.14359 167.3
[M+HCOO]- 361.14453 197.3
[M+CH3COO]- 375.16018 206.9
[M+Na-2H]- 337.12100 181.4
[M]+ 316.14578 176.8
[M]- 316.14688 176.8
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