CID 4589888

2-amino-4-(5-tert-butyl-2-thienyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H28N4O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C
InChI
InChI=1S/C26H28N4O3S/c1-25(2,3)21-11-10-20(34-21)22-17(14-27)24(28)29(15-6-8-16(9-7-15)30(32)33)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,28H2,1-5H3
InChIKey
DDFGSFDZPRDVBI-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1882 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19548 229.1
[M+Na]+ 499.17742 237.5
[M-H]- 475.18092 235.8
[M+NH4]+ 494.22202 238.3
[M+K]+ 515.15136 225.0
[M+H-H2O]+ 459.18546 218.7
[M+HCOO]- 521.18640 237.1
[M+CH3COO]- 535.20205 241.6
[M+Na-2H]- 497.16287 227.4
[M]+ 476.18765 222.5
[M]- 476.18875 222.5
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.