CID 6338288

Chembl2310995

Structural Information

Molecular Formula
C15H15BN4O
SMILES
[B-](C#N)[N+]1=CC=CC(=C1)C(=O)NNC(C)C2=CC=CC=C2
InChI
InChI=1S/C15H14BN4O/c1-12(13-6-3-2-4-7-13)18-19-15(21)14-8-5-9-20(10-14)16-11-17/h2-10,12,18H,1H3/q-1/p+1
InChIKey
PKRLPYSRNWKFON-UHFFFAOYSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.13388 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14116 171.4
[M+Na]+ 301.12310 177.1
[M-H]- 277.12660 173.0
[M+NH4]+ 296.16770 181.9
[M+K]+ 317.09704 167.0
[M+H-H2O]+ 261.13114 160.0
[M+HCOO]- 323.13208 189.0
[M+CH3COO]- 337.14773 205.0
[M+Na-2H]- 299.10855 175.9
[M]+ 278.13333 160.8
[M]- 278.13443 160.8
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.