CID 16218352

1257641-31-8

Structural Information

Molecular Formula
C14H21BBrNO2
SMILES
B1(OCCN(CCO1)CCCC)C2=CC(=CC=C2)Br
InChI
InChI=1S/C14H21BBrNO2/c1-2-3-7-17-8-10-18-15(19-11-9-17)13-5-4-6-14(16)12-13/h4-6,12H,2-3,7-11H2,1H3
InChIKey
BXFIDVYXLHBXPE-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-6-butyl-1,3,6,2-dioxazaborocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08487 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09215 157.7
[M+Na]+ 348.07409 159.0
[M+NH4]+ 343.11869 159.2
[M+K]+ 364.04803 159.6
[M-H]- 324.07759 159.1
[M+Na-2H]- 346.05954 159.5
[M]+ 325.08432 157.9
[M]- 325.08542 157.9
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.