CID 4413168

311332-76-0

Structural Information

Molecular Formula
C22H17N5O5
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1
InChI
InChI=1S/C22H17N5O5/c23-12-17-20(13-7-9-14(10-8-13)26(29)30)21-18(5-2-6-19(21)28)25(22(17)24)15-3-1-4-16(11-15)27(31)32/h1,3-4,7-11,20H,2,5-6,24H2
InChIKey
CSWHNPOMDWBPKQ-UHFFFAOYSA-N
Compound name
2-amino-1-(3-nitrophenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.12296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13024 212.9
[M+Na]+ 454.11218 217.6
[M-H]- 430.11568 217.7
[M+NH4]+ 449.15678 217.0
[M+K]+ 470.08612 202.6
[M+H-H2O]+ 414.12022 203.3
[M+HCOO]- 476.12116 226.7
[M+CH3COO]- 490.13681 229.4
[M+Na-2H]- 452.09763 215.1
[M]+ 431.12241 200.5
[M]- 431.12351 200.5
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.