CID 4671116

441783-67-1

Structural Information

Molecular Formula
C24H23F2N3OS2
SMILES
CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC=C4F)F)N)C#N
InChI
InChI=1S/C24H23F2N3OS2/c1-3-13-11-14(24(32-13)31-4-2)20-15(12-27)23(28)29(18-9-6-10-19(30)21(18)20)22-16(25)7-5-8-17(22)26/h5,7-8,11,20H,3-4,6,9-10,28H2,1-2H3
InChIKey
QSUQLNKJEDPCDZ-UHFFFAOYSA-N
Compound name
2-amino-1-(2,6-difluorophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.12506 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.13234 200.1
[M+Na]+ 494.11428 210.8
[M+NH4]+ 489.15888 203.5
[M+K]+ 510.08822 198.2
[M-H]- 470.11778 196.0
[M+Na-2H]- 492.09973 201.3
[M]+ 471.12451 200.4
[M]- 471.12561 200.4
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.