CID 2845058

311331-82-5

Structural Information

Molecular Formula
C24H22N4O5
SMILES
COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)[N+](=O)[O-])N)C#N)OC
InChI
InChI=1S/C24H22N4O5/c1-32-20-11-6-14(12-21(20)33-2)22-17(13-25)24(26)27(18-4-3-5-19(29)23(18)22)15-7-9-16(10-8-15)28(30)31/h6-12,22H,3-5,26H2,1-2H3
InChIKey
FVELFFXYSWZIEF-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

446.15903 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.166306 214.0
[M+Na]+ 469.148248 221.2
[M-H]- 445.151754 219.7
[M+NH4]+ 464.192853 219.4
[M+K]+ 485.122188 210.1
[M+H-H2O]+ 429.156290 200.6
[M+HCOO]- 491.157231 227.7
[M+CH3COO]- 505.172881 238.6
[M+Na-2H]- 467.133696 213.9
[M]+ 446.15848142 206.4
[M]- 446.15957858 206.4
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

No patent data available for this compound.