CID 135433906

4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C13H8BrNO4
SMILES
C1=CC2=C(C=C1O)ON=C2C3=CC(=C(C=C3O)O)Br
InChI
InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChIKey
LZACPHWPRDKUPK-UHFFFAOYSA-N
Compound name
4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

320.96368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.970956 162.1
[M+Na]+ 343.952898 176.4
[M-H]- 319.956404 169.6
[M+NH4]+ 338.997503 179.0
[M+K]+ 359.926838 165.2
[M+H-H2O]+ 303.960940 161.9
[M+HCOO]- 365.961881 180.3
[M+CH3COO]- 379.977531 176.5
[M+Na-2H]- 341.938346 168.4
[M]+ 320.96313142 183.6
[M]- 320.96422858 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe