CID 3054481

Brn 3991869

Structural Information

Molecular Formula
C21H17BrO3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(CC(=O)O)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C21H17BrO3/c22-19-12-10-18(11-13-19)21(25,14-20(23)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24)
InChIKey
DRKSGJTYKCYHCR-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0361 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04338 182.5
[M+Na]+ 419.02532 187.6
[M+NH4]+ 414.06992 186.4
[M+K]+ 434.99926 186.4
[M-H]- 395.02882 185.8
[M+Na-2H]- 417.01077 188.9
[M]+ 396.03555 183.2
[M]- 396.03665 183.2
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.