PubChemLite - Refchem:176259 (C54H87BO3)

Structural Information

Molecular Formula

SMILES

B(OC1=CC=C(C=C1)CCCCCCCCCCCC)(OC2=CC=C(C=C2)CCCCCCCCCCCC)OC3=CC=C(C=C3)CCCCCCCCCCCC

InChI

InChI=1S/C54H87BO3/c1-4-7-10-13-16-19-22-25-28-31-34-49-37-43-52(44-38-49)56-55(57-53-45-39-50(40-46-53)35-32-29-26-23-20-17-14-11-8-5-2)58-54-47-41-51(42-48-54)36-33-30-27-24-21-18-15-12-9-6-3/h37-48H,4-36H2,1-3H3

InChIKey

KRELSYMDPSHCEC-UHFFFAOYSA-N

Compound name

tris(4-dodecylphenyl) borate

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]+	795.68208	319.1
[M+Na]+	817.66402	310.2
[M-H]-	793.66752	320.7
[M+NH4]+	812.70862	312.2
[M+K]+	833.63796	299.6
[M+H-H2O]+	777.67206	302.0
[M+HCOO]-	839.67300	329.2
[M+CH3COO]-	853.68865	302.8
[M+Na-2H]-	815.64947	304.3
[M]+	794.67425	332.6
[M]-	794.67535	332.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.68208

319.1

[M+Na]+

817.66402

310.2

[M-H]-

793.66752

320.7

[M+NH4]+

812.70862

312.2

[M+K]+

833.63796

299.6

[M+H-H2O]+

777.67206

302.0

[M+HCOO]-

839.67300

329.2

[M+CH3COO]-

853.68865

302.8

[M+Na-2H]-

815.64947

304.3

[M]+

794.67425

332.6

[M]-

794.67535

332.6

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

Refchem:176259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe