PubChemLite - (bzo)6(ch2br)2biph (C56H48Br2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C(=C(C(=C2)CBr)C3=C(C(=C(C=C3CBr)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

InChI

InChI=1S/C56H48Br2O6/c57-33-47-31-49(59-35-41-19-7-1-8-20-41)53(61-37-43-23-11-3-12-24-43)55(63-39-45-27-15-5-16-28-45)51(47)52-48(34-58)32-50(60-36-42-21-9-2-10-22-42)54(62-38-44-25-13-4-14-26-44)56(52)64-40-46-29-17-6-18-30-46/h1-32H,33-40H2

InChIKey

PHJIZKLTAGXYCV-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2-[6-(bromomethyl)-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzene

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]+	975.18904	305.6
[M+Na]+	997.17098	302.2
[M-H]-	973.17448	320.6
[M+NH4]+	992.21558	298.4
[M+K]+	1013.1449	294.1
[M+H-H2O]+	957.17902	302.7
[M+HCOO]-	1019.1800	311.7
[M+CH3COO]-	1033.1956	304.5
[M+Na-2H]-	995.15643	297.6
[M]+	974.18121	336.1
[M]-	974.18231	336.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.18904

305.6

[M+Na]+

997.17098

302.2

[M-H]-

973.17448

320.6

[M+NH4]+

992.21558

298.4

[M+K]+

1013.1449

294.1

[M+H-H2O]+

957.17902

302.7

[M+HCOO]-

1019.1800

311.7

[M+CH3COO]-

1033.1956

304.5

[M+Na-2H]-

995.15643

297.6

[M]+

974.18121

336.1

[M]-

974.18231

336.1

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

(bzo)6(ch2br)2biph

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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