PubChemLite - 86610-66-4 (C40H27BrO6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4)(C5=CC=C(C=C5)OC(=O)C6=CC=CC=C6)Br

InChI

InChI=1S/C40H27BrO6/c41-40(31-16-22-34(23-17-31)45-37(42)28-10-4-1-5-11-28,32-18-24-35(25-19-32)46-38(43)29-12-6-2-7-13-29)33-20-26-36(27-21-33)47-39(44)30-14-8-3-9-15-30/h1-27H

InChIKey

PKXTVZCJOBWKIG-UHFFFAOYSA-N

Compound name

[4-[bis(4-benzoyloxyphenyl)-bromomethyl]phenyl] benzoate

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]+	683.10638	260.3
[M+Na]+	705.08832	261.8
[M-H]-	681.09182	276.7
[M+NH4]+	700.13292	259.8
[M+K]+	721.06226	253.1
[M+H-H2O]+	665.09636	252.3
[M+HCOO]-	727.09730	272.8
[M+CH3COO]-	741.11295	264.8
[M+Na-2H]-	703.07377	259.2
[M]+	682.09855	277.1
[M]-	682.09965	277.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.10638

260.3

[M+Na]+

705.08832

261.8

[M-H]-

681.09182

276.7

[M+NH4]+

700.13292

259.8

[M+K]+

721.06226

253.1

[M+H-H2O]+

665.09636

252.3

[M+HCOO]-

727.09730

272.8

[M+CH3COO]-

741.11295

264.8

[M+Na-2H]-

703.07377

259.2

[M]+

682.09855

277.1

[M]-

682.09965

277.1

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

86610-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe