CID 3366438

476483-30-4

Structural Information

Molecular Formula
C24H24N4O3S2
SMILES
CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4[N+](=O)[O-])N)C#N
InChI
InChI=1S/C24H24N4O3S2/c1-4-32-23-14(9-10-33-23)20-15(13-25)22(26)27(16-7-5-6-8-17(16)28(30)31)18-11-24(2,3)12-19(29)21(18)20/h5-10,20H,4,11-12,26H2,1-3H3
InChIKey
BSBYYBNHDBYONF-UHFFFAOYSA-N
Compound name
2-amino-4-(2-ethylsulfanylthiophen-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

0
References

0
Patents

480.129 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13628 195.9
[M+Na]+ 503.11822 207.2
[M+NH4]+ 498.16282 201.0
[M+K]+ 519.09216 196.6
[M-H]- 479.12172 195.1
[M+Na-2H]- 501.10367 200.2
[M]+ 480.12845 197.3
[M]- 480.12955 197.3
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.