CID 5274487

5-benzyl-1-(4-nitrophenyl)-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C25H18N4O3
SMILES
C1=CC=C(C=C1)CN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C25H18N4O3/c26-15-18-14-23-24(28(25(18)30)19-10-12-20(13-11-19)29(31)32)21-8-4-5-9-22(21)27(23)16-17-6-2-1-3-7-17/h1-14,23-24H,16H2
InChIKey
CBXGFSVEBKUKDE-UHFFFAOYSA-N
Compound name
5-benzyl-1-(4-nitrophenyl)-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.13788 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14516 210.0
[M+Na]+ 445.12710 218.4
[M-H]- 421.13060 215.2
[M+NH4]+ 440.17170 217.4
[M+K]+ 461.10104 203.3
[M+H-H2O]+ 405.13514 195.7
[M+HCOO]- 467.13608 223.1
[M+CH3COO]- 481.15173 230.9
[M+Na-2H]- 443.11255 211.2
[M]+ 422.13733 201.8
[M]- 422.13843 201.8
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.