PubChemLite - Bromadiolone (C30H23BrO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.08522	214.5
[M+Na]+	549.06716	222.8
[M+NH4]+	544.11176	218.6
[M+K]+	565.04110	219.5
[M-H]-	525.07066	222.1
[M+Na-2H]-	547.05261	221.3
[M]+	526.07739	217.1
[M]-	526.07849	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.08522

214.5

[M+Na]+

549.06716

222.8

[M+NH4]+

544.11176

218.6

[M+K]+

565.04110

219.5

[M-H]-

525.07066

222.1

[M+Na-2H]-

547.05261

221.3

[M]+

526.07739

217.1

[M]-

526.07849

217.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bromadiolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe