CID 4661586

477318-96-0

Structural Information

Molecular Formula
C27H24F3N3O3S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC(=C4)C(F)(F)F)SC5=C3CCCC5
InChI
InChI=1S/C27H24F3N3O3S2/c1-2-36-19-12-10-18(11-13-19)33-25(35)23-20-8-3-4-9-21(20)38-24(23)32-26(33)37-15-22(34)31-17-7-5-6-16(14-17)27(28,29)30/h5-7,10-14H,2-4,8-9,15H2,1H3,(H,31,34)
InChIKey
SSDNWHAJKKWDQS-UHFFFAOYSA-N
Compound name
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.1211 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.12838 226.6
[M+Na]+ 582.11032 235.0
[M-H]- 558.11382 230.8
[M+NH4]+ 577.15492 232.7
[M+K]+ 598.08426 226.3
[M+H-H2O]+ 542.11836 215.5
[M+HCOO]- 604.11930 230.5
[M+CH3COO]- 618.13495 232.1
[M+Na-2H]- 580.09577 226.1
[M]+ 559.12055 229.7
[M]- 559.12165 229.7
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.