CID 91972157

1537876-31-5

Structural Information

Molecular Formula
C18H14B2Br2O6
SMILES
[B-]12(OC3C4C(O1)C5C(C3O[B-](O4)(O5)C6=CC(=CC=C6)Br)O2)C7=CC(=CC=C7)Br
InChI
InChI=1S/C18H14B2Br2O6/c21-11-5-1-3-9(7-11)19-23-13-16-14(24-19)18-15(25-19)17(13)27-20(26-16,28-18)10-4-2-6-12(22)8-10/h1-8,13-18H/q-2
InChIKey
JAXUZHNMUOZRDT-UHFFFAOYSA-N
Compound name
4,9-bis(3-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 171.1
[M+Na]+ 528.92355 171.0
[M-H]- 504.92705 175.1
[M+NH4]+ 523.96815 182.2
[M+K]+ 544.89749 169.4
[M+H-H2O]+ 488.93159 173.8
[M+HCOO]- 550.93253 164.7
[M+CH3COO]- 564.94818 177.1
[M+Na-2H]- 526.90900 179.6
[M]+ 505.93378 202.4
[M]- 505.93488 202.4
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.