CID 4417369

441783-81-9

Structural Information

Molecular Formula
C25H26F2N2O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=C(C=CC=C4F)F)C
InChI
InChI=1S/C25H26F2N2O2S2/c1-4-14-12-15(25(33-14)32-5-2)21-20(13(3)28-18-10-7-11-19(30)22(18)21)24(31)29-23-16(26)8-6-9-17(23)27/h6,8-9,12,21,28H,4-5,7,10-11H2,1-3H3,(H,29,31)
InChIKey
SPSDARWZYQSLRY-UHFFFAOYSA-N
Compound name
N-(2,6-difluorophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.14038 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14766 211.1
[M+Na]+ 511.12960 218.3
[M-H]- 487.13310 215.5
[M+NH4]+ 506.17420 220.4
[M+K]+ 527.10354 208.9
[M+H-H2O]+ 471.13764 202.1
[M+HCOO]- 533.13858 214.9
[M+CH3COO]- 547.15423 217.4
[M+Na-2H]- 509.11505 204.0
[M]+ 488.13983 210.8
[M]- 488.14093 210.8
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.