CID 3701682

339336-67-3

Structural Information

Molecular Formula
C26H26N4O4
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C26H26N4O4/c1-4-34-19-10-8-16(9-11-19)23-20(15-27)25(28)29(17-6-5-7-18(12-17)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3
InChIKey
BGAHFSOZGAHKCU-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.202676 220.1
[M+Na]+ 481.184618 228.1
[M-H]- 457.188124 225.9
[M+NH4]+ 476.229223 227.1
[M+K]+ 497.158558 215.7
[M+H-H2O]+ 441.192660 207.0
[M+HCOO]- 503.193601 233.2
[M+CH3COO]- 517.209251 241.3
[M+Na-2H]- 479.170066 219.9
[M]+ 458.19485142 212.4
[M]- 458.19594858 212.4
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.