CID 5274489

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

Structural Information

Molecular Formula
C22H20N4O3
SMILES
CCCCN1C2C=C(C(=O)N(C2C3=CC=CC=C31)C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H20N4O3/c1-2-3-12-24-19-7-5-4-6-18(19)21-20(24)13-15(14-23)22(27)25(21)16-8-10-17(11-9-16)26(28)29/h4-11,13,20-21H,2-3,12H2,1H3
InChIKey
VDYODQVXVCUHRU-UHFFFAOYSA-N
Compound name
5-butyl-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

388.15353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16081 199.1
[M+Na]+ 411.14275 207.9
[M-H]- 387.14625 202.4
[M+NH4]+ 406.18735 208.8
[M+K]+ 427.11669 194.7
[M+H-H2O]+ 371.15079 186.6
[M+HCOO]- 433.15173 212.6
[M+CH3COO]- 447.16738 226.4
[M+Na-2H]- 409.12820 200.5
[M]+ 388.15298 192.8
[M]- 388.15408 192.8
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.