CID 3579957

2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C25H26N4O3S
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC(=C4)[N+](=O)[O-])C)N)C#N
InChI
InChI=1S/C25H26N4O3S/c1-5-16-8-9-21(33-16)22-17(13-26)24(27)28(18-10-15(29(31)32)7-6-14(18)2)19-11-25(3,4)12-20(30)23(19)22/h6-10,22H,5,11-12,27H2,1-4H3
InChIKey
FVMAHFUYQSDMEJ-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17258 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17986 202.1
[M+Na]+ 485.16180 214.4
[M+NH4]+ 480.20640 206.8
[M+K]+ 501.13574 204.7
[M-H]- 461.16530 201.3
[M+Na-2H]- 483.14725 205.7
[M]+ 462.17203 203.3
[M]- 462.17313 203.3
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.