CID 4193351

4,4''-bis-bromomethyl-(1,1',3',1'')terphenyl-2'-carboxylic acid methyl ester

Structural Information

Molecular Formula
C22H18Br2O2
SMILES
COC(=O)C1=C(C=CC=C1C2=CC=C(C=C2)CBr)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C22H18Br2O2/c1-26-22(25)21-19(17-9-5-15(13-23)6-10-17)3-2-4-20(21)18-11-7-16(14-24)8-12-18/h2-12H,13-14H2,1H3
InChIKey
BCNPLMFMLWKIEE-UHFFFAOYSA-N
Compound name
methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.96735 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.97463 180.4
[M+Na]+ 494.95657 177.6
[M+NH4]+ 490.00117 182.3
[M+K]+ 510.93051 181.8
[M-H]- 470.96007 183.8
[M+Na-2H]- 492.94202 183.8
[M]+ 471.96680 180.1
[M]- 471.96790 180.1
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.