CID 4065627

476483-43-9

Structural Information

Molecular Formula
C25H28N4OS2
SMILES
CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CN=CC=C4)N)C#N
InChI
InChI=1S/C25H28N4OS2/c1-5-16-10-17(24(32-16)31-6-2)21-18(13-26)23(27)29(15-8-7-9-28-14-15)19-11-25(3,4)12-20(30)22(19)21/h7-10,14,21H,5-6,11-12,27H2,1-4H3
InChIKey
DBCBMPBPJLPINJ-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.17044 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17772 197.3
[M+Na]+ 487.15966 209.4
[M+NH4]+ 482.20426 202.8
[M+K]+ 503.13360 195.4
[M-H]- 463.16316 195.7
[M+Na-2H]- 485.14511 201.6
[M]+ 464.16989 198.9
[M]- 464.17099 198.9
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.