PubChemLite - Einecs 265-768-3 (C42H57BO3)

Structural Information

Molecular Formula

SMILES

B(OC/C(=C\C1=CC=C(C=C1)C(C)(C)C)/C)(OC/C(=C/C2=CC=C(C=C2)C(C)(C)C)/C)OC/C(=C/C3=CC=C(C=C3)C(C)(C)C)/C

InChI

InChI=1S/C42H57BO3/c1-31(25-34-13-19-37(20-14-34)40(4,5)6)28-44-43(45-29-32(2)26-35-15-21-38(22-16-35)41(7,8)9)46-30-33(3)27-36-17-23-39(24-18-36)42(10,11)12/h13-27H,28-30H2,1-12H3/b31-25-,32-26+,33-27+

InChIKey

YJZSBTJXLOUXMG-DQNNRUHMSA-N

Compound name

[(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enyl] bis[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enyl] 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]+	621.44734	258.2
[M+Na]+	643.42928	256.8
[M-H]-	619.43278	264.9
[M+NH4]+	638.47388	259.7
[M+K]+	659.40322	251.5
[M+H-H2O]+	603.43732	247.5
[M+HCOO]-	665.43826	266.3
[M+CH3COO]-	679.45391	269.4
[M+Na-2H]-	641.41473	251.4
[M]+	620.43951	263.3
[M]-	620.44061	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.44734

258.2

[M+Na]+

643.42928

256.8

[M-H]-

619.43278

264.9

[M+NH4]+

638.47388

259.7

[M+K]+

659.40322

251.5

[M+H-H2O]+

603.43732

247.5

[M+HCOO]-

665.43826

266.3

[M+CH3COO]-

679.45391

269.4

[M+Na-2H]-

641.41473

251.4

[M]+

620.43951

263.3

[M]-

620.44061

263.3

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

Einecs 265-768-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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