CID 16069320

5487-93-4

Structural Information

Molecular Formula
C22H28B2O4
SMILES
B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)B4OCC(CO4)(C)C
InChI
InChI=1S/C22H28B2O4/c1-21(2)13-25-23(26-14-21)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-27-15-22(3,4)16-28-24/h5-12H,13-16H2,1-4H3
InChIKey
NJXUWONHNYJPMY-UHFFFAOYSA-N
Compound name
2-[4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

378.21738 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22466 192.6
[M+Na]+ 401.20660 197.9
[M-H]- 377.21010 206.9
[M+NH4]+ 396.25120 202.4
[M+K]+ 417.18054 199.7
[M+H-H2O]+ 361.21464 182.6
[M+HCOO]- 423.21558 204.7
[M+CH3COO]- 437.23123 202.3
[M+Na-2H]- 399.19205 196.0
[M]+ 378.21683 191.7
[M]- 378.21793 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe