CID 490651

Methyl 4-[4-(4-bromophenyl)benzoyl]benzoate

Structural Information

Molecular Formula
C21H15BrO3
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H15BrO3/c1-25-21(24)18-8-6-17(7-9-18)20(23)16-4-2-14(3-5-16)15-10-12-19(22)13-11-15/h2-13H,1H3
InChIKey
CDYPXHHXXLSMSQ-UHFFFAOYSA-N
Compound name
methyl 4-[4-(4-bromophenyl)benzoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.02045 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.02773 184.9
[M+Na]+ 417.00967 194.4
[M-H]- 393.01317 196.7
[M+NH4]+ 412.05427 199.3
[M+K]+ 432.98361 182.8
[M+H-H2O]+ 377.01771 182.4
[M+HCOO]- 439.01865 204.4
[M+CH3COO]- 453.03430 216.0
[M+Na-2H]- 414.99512 187.7
[M]+ 394.01990 204.7
[M]- 394.02100 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.