CID 1827836

618879-60-0

Structural Information

Molecular Formula
C20H20FN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=CC=C3)F)SC4=C2CCCC4
InChI
InChI=1S/C20H20FN3O2S2/c1-2-24-19(26)17-14-8-3-4-9-15(14)28-18(17)23-20(24)27-11-16(25)22-13-7-5-6-12(21)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,22,25)
InChIKey
HOVVSYTVZNHNJU-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.09808 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10536 191.4
[M+Na]+ 440.08730 201.2
[M-H]- 416.09080 195.7
[M+NH4]+ 435.13190 204.0
[M+K]+ 456.06124 193.3
[M+H-H2O]+ 400.09534 183.3
[M+HCOO]- 462.09628 199.6
[M+CH3COO]- 476.11193 200.3
[M+Na-2H]- 438.07275 191.5
[M]+ 417.09753 195.5
[M]- 417.09863 195.5
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.