CID 878441

1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1h-pyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C18H10N4O3
SMILES
C1=CC=C2C(=C1)C3=C(N2)C=C(C(=O)N3C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C18H10N4O3/c19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25/h1-9,20H
InChIKey
RGQQFAFUXNUEMQ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

330.0753 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08258 184.6
[M+Na]+ 353.06452 196.3
[M-H]- 329.06802 187.8
[M+NH4]+ 348.10912 195.8
[M+K]+ 369.03846 182.9
[M+H-H2O]+ 313.07256 172.6
[M+HCOO]- 375.07350 201.6
[M+CH3COO]- 389.08915 211.8
[M+Na-2H]- 351.04997 190.1
[M]+ 330.07475 178.9
[M]- 330.07585 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe