CID 693029

[1,1'-biphenyl]-4-yl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C21H18O4
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3)OC
InChI
InChI=1S/C21H18O4/c1-23-19-13-10-17(14-20(19)24-2)21(22)25-18-11-8-16(9-12-18)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKey
CMHQVVGKBWFURG-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1205 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12778 178.5
[M+Na]+ 357.10972 185.7
[M-H]- 333.11322 188.4
[M+NH4]+ 352.15432 191.6
[M+K]+ 373.08366 182.2
[M+H-H2O]+ 317.11776 168.7
[M+HCOO]- 379.11870 201.6
[M+CH3COO]- 393.13435 210.0
[M+Na-2H]- 355.09517 181.8
[M]+ 334.11995 182.5
[M]- 334.12105 182.5
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.