CID 2907674

441783-03-5

Structural Information

Molecular Formula
C24H24FN3OS2
SMILES
CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)F)N)C#N
InChI
InChI=1S/C24H24FN3OS2/c1-3-16-12-17(24(31-16)30-4-2)21-18(13-26)23(27)28(15-10-8-14(25)9-11-15)19-6-5-7-20(29)22(19)21/h8-12,21H,3-7,27H2,1-2H3
InChIKey
KJMPDLKQSLKQCA-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1345 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.14178 196.9
[M+Na]+ 476.12372 208.4
[M+NH4]+ 471.16832 201.2
[M+K]+ 492.09766 195.4
[M-H]- 452.12722 194.4
[M+Na-2H]- 474.10917 199.2
[M]+ 453.13395 197.9
[M]- 453.13505 197.9
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.