CID 494512

Nsc626173

Structural Information

Molecular Formula
C18H13BNO2
SMILES
[B-]12(N(C3=CC=CC=C3O1)C4=CC=CC=C4O2)C5=CC=CC=C5
InChI
InChI=1S/C18H13BNO2/c1-2-8-14(9-3-1)19-20(15-10-4-6-12-17(15)21-19)16-11-5-7-13-18(16)22-19/h1-13H/q-1
InChIKey
NLKHHNUZZZZNGA-UHFFFAOYSA-N
Compound name
9-phenyl-8,10-dioxa-1-aza-9-boranuidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10394 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11122 157.4
[M+Na]+ 309.09316 166.9
[M-H]- 285.09666 165.8
[M+NH4]+ 304.13776 176.5
[M+K]+ 325.06710 163.5
[M+H-H2O]+ 269.10120 152.1
[M+HCOO]- 331.10214 176.1
[M+CH3COO]- 345.11779 170.1
[M+Na-2H]- 307.07861 164.0
[M]+ 286.10339 157.4
[M]- 286.10449 157.4
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.