CID 6334933

Nsc697116

Structural Information

Molecular Formula
C17H19BN4O3
SMILES
[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNC(C)C2=C(C=C(C=C2)OC)OC
InChI
InChI=1S/C17H19BN4O3/c1-12(15-5-4-14(24-2)10-16(15)25-3)20-21-17(23)13-6-8-22(9-7-13)18-11-19/h4-10,12,20H,1-3H3,(H,21,23)/q+1
InChIKey
ZHHAGPDOKXVZET-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15503 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16231 183.8
[M+Na]+ 361.14425 190.4
[M-H]- 337.14775 187.4
[M+NH4]+ 356.18885 193.1
[M+K]+ 377.11819 181.9
[M+H-H2O]+ 321.15229 170.0
[M+HCOO]- 383.15323 201.8
[M+CH3COO]- 397.16888 219.2
[M+Na-2H]- 359.12970 187.4
[M]+ 338.15448 179.3
[M]- 338.15558 179.3
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.