CID 496088

Nsc678506

Structural Information

Molecular Formula
C16H14BNO3
SMILES
B1(OC(=O)CCN=CC2=CC=CC=C2O1)C3=CC=CC=C3
InChI
InChI=1S/C16H14BNO3/c19-16-10-11-18-12-13-6-4-5-9-15(13)20-17(21-16)14-7-2-1-3-8-14/h1-9,12H,10-11H2
InChIKey
PNAOSLRVWPGRPF-UHFFFAOYSA-N
Compound name
2-phenyl-5,6-dihydro-1,3,7,2-benzodioxazaborecin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10666 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11394 158.0
[M+Na]+ 302.09588 165.4
[M-H]- 278.09938 162.7
[M+NH4]+ 297.14048 167.9
[M+K]+ 318.06982 164.8
[M+H-H2O]+ 262.10392 152.5
[M+HCOO]- 324.10486 175.6
[M+CH3COO]- 338.12051 168.9
[M+Na-2H]- 300.08133 165.4
[M]+ 279.10611 155.3
[M]- 279.10721 155.3
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.