CID 1982279

578759-27-0

Structural Information

Molecular Formula
C22H24ClN3O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C(=C3)C)Cl)OC)SC4=C2CCCC4
InChI
InChI=1S/C22H24ClN3O3S2/c1-4-26-21(28)19-13-7-5-6-8-17(13)31-20(19)25-22(26)30-11-18(27)24-15-9-12(2)14(23)10-16(15)29-3/h9-10H,4-8,11H2,1-3H3,(H,24,27)
InChIKey
GCBGNGDCGKTMGI-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-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

477.09476 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.10204 207.5
[M+Na]+ 500.08398 217.8
[M-H]- 476.08748 213.5
[M+NH4]+ 495.12858 218.9
[M+K]+ 516.05792 210.0
[M+H-H2O]+ 460.09202 201.2
[M+HCOO]- 522.09296 211.6
[M+CH3COO]- 536.10861 216.0
[M+Na-2H]- 498.06943 206.0
[M]+ 477.09421 217.3
[M]- 477.09531 217.3
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.