CID 5274511

1h-pyrido[3,2-b]indole-3-carbonitrile, 2,4a,5,9b-tetrahydro-5-[2-(1h-imidazol-4-yl)ethyl]-1-(4-nitrophenyl)-2-oxo-

Structural Information

Molecular Formula
C23H18N6O3
SMILES
C1=CC=C2C(=C1)C3C(N2CCC4=CN=CN4)C=C(C(=O)N3C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C23H18N6O3/c24-12-15-11-21-22(28(23(15)30)17-5-7-18(8-6-17)29(31)32)19-3-1-2-4-20(19)27(21)10-9-16-13-25-14-26-16/h1-8,11,13-14,21-22H,9-10H2,(H,25,26)
InChIKey
WGZWMSMPPHKBEC-UHFFFAOYSA-N
Compound name
5-[2-(1H-imidazol-5-yl)ethyl]-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

426.14404 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15132 204.3
[M+Na]+ 449.13326 212.1
[M-H]- 425.13676 206.6
[M+NH4]+ 444.17786 210.1
[M+K]+ 465.10720 197.5
[M+H-H2O]+ 409.14130 189.9
[M+HCOO]- 471.14224 215.0
[M+CH3COO]- 485.15789 228.3
[M+Na-2H]- 447.11871 204.4
[M]+ 426.14349 195.6
[M]- 426.14459 195.6
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.