CID 5274509

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

Structural Information

Molecular Formula
C21H15N5O3
SMILES
C1=CC=C2C(=C1)C3C(N2CCC#N)C=C(C(=O)N3C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H15N5O3/c22-10-3-11-24-18-5-2-1-4-17(18)20-19(24)12-14(13-23)21(27)25(20)15-6-8-16(9-7-15)26(28)29/h1-2,4-9,12,19-20H,3,11H2
InChIKey
VJMIJYIBNGAWAK-UHFFFAOYSA-N
Compound name
5-(2-cyanoethyl)-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

385.1175 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12478 199.0
[M+Na]+ 408.10672 208.4
[M-H]- 384.11022 200.9
[M+NH4]+ 403.15132 205.6
[M+K]+ 424.08066 195.4
[M+H-H2O]+ 368.11476 183.5
[M+HCOO]- 430.11570 206.6
[M+CH3COO]- 444.13135 236.5
[M+Na-2H]- 406.09217 198.2
[M]+ 385.11695 189.1
[M]- 385.11805 189.1
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.