CID 4305527

476483-88-2

Structural Information

Molecular Formula
C24H24N4O3S
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4[N+](=O)[O-])N)C#N
InChI
InChI=1S/C24H24N4O3S/c1-13-9-15(14(2)32-13)21-16(12-25)23(26)27(17-7-5-6-8-18(17)28(30)31)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,26H2,1-4H3
InChIKey
VZLSKTDVVAOXQL-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.15692 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16420 198.3
[M+Na]+ 471.14614 210.7
[M+NH4]+ 466.19074 203.1
[M+K]+ 487.12008 201.2
[M-H]- 447.14964 197.5
[M+Na-2H]- 469.13159 202.0
[M]+ 448.15637 199.5
[M]- 448.15747 199.5
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.