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 186.6
[M+Na]+ 494.95657 195.1
[M-H]- 470.96007 197.4
[M+NH4]+ 490.00117 199.7
[M+K]+ 510.93051 179.9
[M+H-H2O]+ 454.96461 192.9
[M+HCOO]- 516.96555 201.0
[M+CH3COO]- 530.98120 228.7
[M+Na-2H]- 492.94202 189.1
[M]+ 471.96680 221.8
[M]- 471.96790 221.8
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.