CID 1981251

578754-04-8

Structural Information

Molecular Formula
C20H22N2O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)OC)SC4=C2CCCC4
InChI
InChI=1S/C20H22N2O2S2/c1-3-22-19(23)17-15-9-4-5-10-16(15)26-18(17)21-20(22)25-12-13-7-6-8-14(11-13)24-2/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKey
GSXVSIZFOMXJFQ-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(3-methoxyphenyl)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

386.11227 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11955 187.1
[M+Na]+ 409.10149 198.1
[M-H]- 385.10499 193.0
[M+NH4]+ 404.14609 201.6
[M+K]+ 425.07543 190.8
[M+H-H2O]+ 369.10953 180.0
[M+HCOO]- 431.11047 196.5
[M+CH3COO]- 445.12612 197.3
[M+Na-2H]- 407.08694 187.3
[M]+ 386.11172 194.0
[M]- 386.11282 194.0
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.