CID 54680085

Bromadiolone

Structural Information

Molecular Formula
C30H23BrO4
SMILES
C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
InChIKey
OWNRRUFOJXFKCU-UHFFFAOYSA-N
Compound name
3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

167
References

16506
Patents

526.07794 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.085216 225.3
[M+Na]+ 549.067158 232.2
[M-H]- 525.070664 237.9
[M+NH4]+ 544.111763 231.9
[M+K]+ 565.041098 221.2
[M+H-H2O]+ 509.075200 220.6
[M+HCOO]- 571.076141 238.0
[M+CH3COO]- 585.091791 233.4
[M+Na-2H]- 547.052606 226.0
[M]+ 526.07739142 243.0
[M]- 526.07848858 243.0
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

patents stripe