CID 16728037

Chembl3706870

Structural Information

Molecular Formula
C21H15N3O
SMILES
C1=CC=C2C(=C1)C3=C(C=CC(=C3)NCC4=CC(=CC=C4)C#N)NC2=O
InChI
InChI=1S/C21H15N3O/c22-12-14-4-3-5-15(10-14)13-23-16-8-9-20-19(11-16)17-6-1-2-7-18(17)21(25)24-20/h1-11,23H,13H2,(H,24,25)
InChIKey
LGHVJRZLYYFRKL-UHFFFAOYSA-N
Compound name
3-[[(6-oxo-5H-phenanthridin-2-yl)amino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.12152 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12880 184.8
[M+Na]+ 348.11074 196.9
[M-H]- 324.11424 188.6
[M+NH4]+ 343.15534 196.6
[M+K]+ 364.08468 185.4
[M+H-H2O]+ 308.11878 169.0
[M+HCOO]- 370.11972 201.8
[M+CH3COO]- 384.13537 193.3
[M+Na-2H]- 346.09619 191.2
[M]+ 325.12097 179.4
[M]- 325.12207 179.4
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.