CID 1995712

618879-69-9

Structural Information

Molecular Formula
C19H18ClFN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC=C3Cl)F)SC4=C2CCCC4
InChI
InChI=1S/C19H18ClFN2OS2/c1-2-23-18(24)16-11-6-3-4-9-15(11)26-17(16)22-19(23)25-10-12-13(20)7-5-8-14(12)21/h5,7-8H,2-4,6,9-10H2,1H3
InChIKey
GLUSZUGMSBUVPL-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-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

408.0533 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06058 188.1
[M+Na]+ 431.04252 201.1
[M-H]- 407.04602 193.2
[M+NH4]+ 426.08712 202.9
[M+K]+ 447.01646 192.1
[M+H-H2O]+ 391.05056 181.1
[M+HCOO]- 453.05150 192.0
[M+CH3COO]- 467.06715 198.2
[M+Na-2H]- 429.02797 186.8
[M]+ 408.05275 194.9
[M]- 408.05385 194.9
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.