CID 91972155

1537876-29-1

Structural Information

Molecular Formula
C18H14B2Br2O6
SMILES
[B-]12(OC3C4C(O1)C5C(C3O[B-](O4)(O5)C6=CC=C(C=C6)Br)O2)C7=CC=C(C=C7)Br
InChI
InChI=1S/C18H14B2Br2O6/c21-11-5-1-9(2-6-11)19-23-13-16-14(24-19)18-15(25-19)17(13)27-20(26-16,28-18)10-3-7-12(22)8-4-10/h1-8,13-18H/q-2
InChIKey
KCTHZABDCXFRJQ-UHFFFAOYSA-N
Compound name
4,9-bis(4-bromophenyl)-3,5,8,10,13,14-hexaoxa-4,9-diboranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.93433 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.94161 210.2
[M+Na]+ 528.92355 205.3
[M+NH4]+ 523.96815 213.8
[M+K]+ 544.89749 208.2
[M-H]- 504.92705 213.2
[M+Na-2H]- 526.90900 202.3
[M]+ 505.93378 209.7
[M]- 505.93488 209.7
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.