CID 466928

1-[2-(3-nitroanilino)pyridine-3-carbonyl]-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C22H15N5O3
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)C3=C(N=CC=C3)NC4=CC(=CC=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H15N5O3/c23-14-18-11-10-15-5-1-2-9-20(15)26(18)22(28)19-8-4-12-24-21(19)25-16-6-3-7-17(13-16)27(29)30/h1-13,18H,(H,24,25)
InChIKey
MBGUFZHVXHQLCI-UHFFFAOYSA-N
Compound name
1-[2-(3-nitroanilino)pyridine-3-carbonyl]-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.1175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12478 201.0
[M+Na]+ 420.10672 207.6
[M-H]- 396.11022 205.1
[M+NH4]+ 415.15132 206.2
[M+K]+ 436.08066 195.2
[M+H-H2O]+ 380.11476 186.4
[M+HCOO]- 442.11570 215.9
[M+CH3COO]- 456.13135 227.2
[M+Na-2H]- 418.09217 205.5
[M]+ 397.11695 191.7
[M]- 397.11805 191.7
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.