CID 1991217

578722-36-8

Structural Information

Molecular Formula
C20H19F3N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)C(F)(F)F)SC4=C2CCCC4
InChI
InChI=1S/C20H19F3N2OS2/c1-2-25-18(26)16-14-8-3-4-9-15(14)28-17(16)24-19(25)27-11-12-6-5-7-13(10-12)20(21,22)23/h5-7,10H,2-4,8-9,11H2,1H3
InChIKey
CFFFUZJTYXDCOS-UHFFFAOYSA-N
Compound name
3-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.08908 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09636 193.8
[M+Na]+ 447.07830 205.3
[M-H]- 423.08180 195.7
[M+NH4]+ 442.12290 206.7
[M+K]+ 463.05224 196.6
[M+H-H2O]+ 407.08634 184.3
[M+HCOO]- 469.08728 198.3
[M+CH3COO]- 483.10293 202.4
[M+Na-2H]- 445.06375 193.0
[M]+ 424.08853 196.0
[M]- 424.08963 196.0
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.