CID 6334923

Nsc697119

Structural Information

Molecular Formula
C16H17BN4O3
SMILES
[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C16H17BN4O3/c1-23-14-4-3-12(9-15(14)24-2)10-19-20-16(22)13-5-7-21(8-6-13)17-11-18/h3-9,19H,10H2,1-2H3,(H,20,22)/q+1
InChIKey
AXQRRGITFYYICC-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.13937 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14665 178.7
[M+Na]+ 347.12859 186.0
[M-H]- 323.13209 182.4
[M+NH4]+ 342.17319 188.7
[M+K]+ 363.10253 177.2
[M+H-H2O]+ 307.13663 165.0
[M+HCOO]- 369.13757 197.9
[M+CH3COO]- 383.15322 215.8
[M+Na-2H]- 345.11404 183.9
[M]+ 324.13882 174.5
[M]- 324.13992 174.5
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

No patent data available for this compound.