CID 3054481

Dtxsid80991629

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 187.5
[M+Na]+ 419.02532 195.5
[M-H]- 395.02882 196.4
[M+NH4]+ 414.06992 200.3
[M+K]+ 434.99926 182.8
[M+H-H2O]+ 379.03336 185.7
[M+HCOO]- 441.03430 203.4
[M+CH3COO]- 455.04995 211.4
[M+Na-2H]- 417.01077 191.9
[M]+ 396.03555 204.3
[M]- 396.03665 204.3
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.