CID 2018815

618879-79-1

Structural Information

Molecular Formula
C22H25N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)C)C)SC4=C2CCCC4
InChI
InChI=1S/C22H25N3O2S2/c1-4-25-21(27)19-16-7-5-6-8-17(16)29-20(19)24-22(25)28-12-18(26)23-15-10-9-13(2)14(3)11-15/h9-11H,4-8,12H2,1-3H3,(H,23,26)
InChIKey
VLYLLDPJAHYSGC-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.13882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14610 198.0
[M+Na]+ 450.12804 211.2
[M+NH4]+ 445.17264 206.0
[M+K]+ 466.10198 201.0
[M-H]- 426.13154 202.6
[M+Na-2H]- 448.11349 202.8
[M]+ 427.13827 202.2
[M]- 427.13937 202.2
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.