CID 1988818

577700-25-5

Structural Information

Molecular Formula
C22H24N2O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)OCC)SC4=C2CCCC4
InChI
InChI=1S/C22H24N2O3S2/c1-3-24-21(26)19-16-7-5-6-8-18(16)29-20(19)23-22(24)28-13-17(25)14-9-11-15(12-10-14)27-4-2/h9-12H,3-8,13H2,1-2H3
InChIKey
KYYHXFVUWJIKEI-UHFFFAOYSA-N
Compound name
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-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

428.12283 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13011 198.5
[M+Na]+ 451.11205 207.8
[M-H]- 427.11555 204.0
[M+NH4]+ 446.15665 210.8
[M+K]+ 467.08599 200.8
[M+H-H2O]+ 411.12009 191.1
[M+HCOO]- 473.12103 206.3
[M+CH3COO]- 487.13668 207.3
[M+Na-2H]- 449.09750 197.3
[M]+ 428.12228 206.1
[M]- 428.12338 206.1
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.