CID 494957

Nsc639230

Structural Information

Molecular Formula
C18H19BBrNO3
SMILES
B1(OC(C(N(CC(=O)O1)C)C)C2=CC=CC=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H19BBrNO3/c1-13-18(14-6-4-3-5-7-14)24-19(23-17(22)12-21(13)2)15-8-10-16(20)11-9-15/h3-11,13,18H,12H2,1-2H3
InChIKey
MUJZHXLYHITWLP-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-6,7-dimethyl-8-phenyl-1,3,6,2-dioxazaborocan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.06415 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07143 168.6
[M+Na]+ 410.05337 174.5
[M-H]- 386.05687 173.9
[M+NH4]+ 405.09797 174.0
[M+K]+ 426.02731 171.3
[M+H-H2O]+ 370.06141 166.4
[M+HCOO]- 432.06235 175.1
[M+CH3COO]- 446.07800 173.4
[M+Na-2H]- 408.03882 168.0
[M]+ 387.06360 176.4
[M]- 387.06470 176.4
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.