CID 1980226

578001-69-1

Structural Information

Molecular Formula
C20H19ClFN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)F)Cl)SC4=C2CCCC4
InChI
InChI=1S/C20H19ClFN3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-11-7-8-14(22)13(21)9-11/h7-9H,2-6,10H2,1H3,(H,23,26)
InChIKey
HMQGKZFCRPYXDD-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0591 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06638 197.6
[M+Na]+ 474.04832 208.5
[M-H]- 450.05182 202.2
[M+NH4]+ 469.09292 209.9
[M+K]+ 490.02226 199.9
[M+H-H2O]+ 434.05636 190.5
[M+HCOO]- 496.05730 201.3
[M+CH3COO]- 510.07295 206.4
[M+Na-2H]- 472.03377 196.7
[M]+ 451.05855 204.2
[M]- 451.05965 204.2
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.