CID 1984026

618879-73-5

Structural Information

Molecular Formula
C20H22N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC(=C3)C)SC4=C2CCCC4
InChI
InChI=1S/C20H22N2OS2/c1-3-22-19(23)17-15-9-4-5-10-16(15)25-18(17)21-20(22)24-12-14-8-6-7-13(2)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKey
SPXPZYHFHPKQPN-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(3-methylphenyl)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

370.11737 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12465 183.6
[M+Na]+ 393.10659 194.9
[M-H]- 369.11009 189.6
[M+NH4]+ 388.15119 198.9
[M+K]+ 409.08053 187.1
[M+H-H2O]+ 353.11463 176.6
[M+HCOO]- 415.11557 192.8
[M+CH3COO]- 429.13122 194.0
[M+Na-2H]- 391.09204 183.4
[M]+ 370.11682 189.2
[M]- 370.11792 189.2
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.