CID 496087

Nsc678504

Structural Information

Molecular Formula
C16H14BNO3
SMILES
B1(OC2=CC=CC=C2C=NC(C(=O)O1)C)C3=CC=CC=C3
InChI
InChI=1S/C16H14BNO3/c1-12-16(19)21-17(14-8-3-2-4-9-14)20-15-10-6-5-7-13(15)11-18-12/h2-12H,1H3
InChIKey
BIIPTYYNRGKJGP-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-5H-1,3,6,2-benzodioxazaboronin-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 201.4
[M+Na]+ 302.09588 199.3
[M-H]- 278.09938 199.7
[M+NH4]+ 297.14048 199.9
[M+K]+ 318.06982 198.9
[M+H-H2O]+ 262.10392 191.1
[M+HCOO]- 324.10486 200.4
[M+CH3COO]- 338.12051 200.9
[M+Na-2H]- 300.08133 201.6
[M]+ 279.10611 200.0
[M]- 279.10721 200.0
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.