CID 3614863

441783-83-1

Structural Information

Molecular Formula
C25H27FN2O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=CC(=CC=C4)F)C
InChI
InChI=1S/C25H27FN2O2S2/c1-4-17-13-18(25(32-17)31-5-2)22-21(24(30)28-16-9-6-8-15(26)12-16)14(3)27-19-10-7-11-20(29)23(19)22/h6,8-9,12-13,22,27H,4-5,7,10-11H2,1-3H3,(H,28,30)
InChIKey
SYSWQISJUDEFCR-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-N-(3-fluorophenyl)-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

470.1498 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.15708 208.4
[M+Na]+ 493.13902 214.9
[M-H]- 469.14252 214.0
[M+NH4]+ 488.18362 218.3
[M+K]+ 509.11296 205.9
[M+H-H2O]+ 453.14706 200.2
[M+HCOO]- 515.14800 213.4
[M+CH3COO]- 529.16365 215.1
[M+Na-2H]- 491.12447 202.4
[M]+ 470.14925 208.6
[M]- 470.15035 208.6
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.