CID 103395

2-propen-1-ol, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-, triester with boric acid (h3bo3)

Structural Information

Molecular Formula
C42H57BO3
SMILES
B(OCC(=CC1=CC=C(C=C1)C(C)(C)C)C)(OCC(=CC2=CC=C(C=C2)C(C)(C)C)C)OCC(=CC3=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
InChIKey
YJZSBTJXLOUXMG-UHFFFAOYSA-N
Compound name
tris[3-(4-tert-butylphenyl)-2-methylprop-2-enyl] borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.44006 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.44734 261.1
[M+Na]+ 643.42928 271.1
[M+NH4]+ 638.47388 264.3
[M+K]+ 659.40322 263.7
[M-H]- 619.43278 264.2
[M+Na-2H]- 641.41473 266.3
[M]+ 620.43951 263.6
[M]- 620.44061 263.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.