CID 1991703

578723-52-1

Structural Information

Molecular Formula
C19H19ClN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC=C3Cl)SC4=C2CCCC4
InChI
InChI=1S/C19H19ClN2OS2/c1-2-22-18(23)16-13-8-4-6-10-15(13)25-17(16)21-19(22)24-11-12-7-3-5-9-14(12)20/h3,5,7,9H,2,4,6,8,10-11H2,1H3
InChIKey
IHYLFUQXJLIPIZ-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)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

390.06274 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07002 185.8
[M+Na]+ 413.05196 198.1
[M-H]- 389.05546 192.0
[M+NH4]+ 408.09656 201.3
[M+K]+ 429.02590 189.6
[M+H-H2O]+ 373.06000 179.7
[M+HCOO]- 435.06094 190.8
[M+CH3COO]- 449.07659 196.3
[M+Na-2H]- 411.03741 185.7
[M]+ 390.06219 193.1
[M]- 390.06329 193.1
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.