CID 1989439

577960-12-4

Structural Information

Molecular Formula
C22H25N3O2S2
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC
InChI
InChI=1S/C22H25N3O2S2/c1-3-14-9-11-15(12-10-14)23-18(26)13-28-22-24-20-19(21(27)25(22)4-2)16-7-5-6-8-17(16)29-20/h9-12H,3-8,13H2,1-2H3,(H,23,26)
InChIKey
AFYKBHUIZDQNBF-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)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 196.8
[M+Na]+ 450.12804 209.6
[M+NH4]+ 445.17264 204.8
[M+K]+ 466.10198 199.3
[M-H]- 426.13154 201.2
[M+Na-2H]- 448.11349 201.8
[M]+ 427.13827 200.8
[M]- 427.13937 200.8
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.