CID 24806574

An-2898

Structural Information

Molecular Formula
C15H9BN2O3
SMILES
B1(C2=C(CO1)C=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N)O
InChI
InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
InChIKey
UBMGTTRDNUKZMT-UHFFFAOYSA-N
Compound name
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

161
Patents

276.07062 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07790 171.0
[M+Na]+ 299.05984 183.2
[M-H]- 275.06334 175.5
[M+NH4]+ 294.10444 182.1
[M+K]+ 315.03378 175.6
[M+H-H2O]+ 259.06788 155.3
[M+HCOO]- 321.06882 181.9
[M+CH3COO]- 335.08447 178.1
[M+Na-2H]- 297.04529 172.0
[M]+ 276.07007 164.0
[M]- 276.07117 164.0
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