CID 3743749

(1,1'-biphenyl)-4-yl 4-ethoxybenzoate

Structural Information

Molecular Formula
C21H18O3
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H18O3/c1-2-23-19-12-10-18(11-13-19)21(22)24-20-14-8-17(9-15-20)16-6-4-3-5-7-16/h3-15H,2H2,1H3
InChIKey
CKCQKRVBJKKWRO-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12558 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 175.6
[M+Na]+ 341.11480 182.0
[M-H]- 317.11830 185.1
[M+NH4]+ 336.15940 189.1
[M+K]+ 357.08874 177.7
[M+H-H2O]+ 301.12284 165.9
[M+HCOO]- 363.12378 198.5
[M+CH3COO]- 377.13943 206.7
[M+Na-2H]- 339.10025 179.5
[M]+ 318.12503 177.8
[M]- 318.12613 177.8
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

No patent data available for this compound.