CID 71310870

1257740-52-5

Structural Information

Molecular Formula
C12H13BBrNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2CBr
InChI
InChI=1S/C12H13BBrNO4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,6-8H2,1H3
InChIKey
GUOSLMTXTQNEPM-UHFFFAOYSA-N
Compound name
2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0121 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.01938 158.4
[M+Na]+ 348.00132 164.7
[M-H]- 324.00482 162.5
[M+NH4]+ 343.04592 164.9
[M+K]+ 363.97526 161.9
[M+H-H2O]+ 308.00936 156.7
[M+HCOO]- 370.01030 165.4
[M+CH3COO]- 384.02595 230.6
[M+Na-2H]- 345.98677 158.8
[M]+ 325.01155 166.6
[M]- 325.01265 166.6
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.