CID 5274505

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

Structural Information

Molecular Formula
C20H13N5O3
SMILES
C1=CC=C2C(=C1)C3C(N2CC#N)C=C(C(=O)N3C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H13N5O3/c21-9-10-23-17-4-2-1-3-16(17)19-18(23)11-13(12-22)20(26)24(19)14-5-7-15(8-6-14)25(27)28/h1-8,11,18-19H,10H2
InChIKey
SHVNCHYXIFWULV-UHFFFAOYSA-N
Compound name
5-(cyanomethyl)-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

371.10184 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10912 196.4
[M+Na]+ 394.09106 206.1
[M-H]- 370.09456 198.3
[M+NH4]+ 389.13566 203.3
[M+K]+ 410.06500 193.2
[M+H-H2O]+ 354.09910 181.0
[M+HCOO]- 416.10004 204.2
[M+CH3COO]- 430.11569 234.6
[M+Na-2H]- 392.07651 195.8
[M]+ 371.10129 186.2
[M]- 371.10239 186.2
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.