CID 1843654

476484-97-6

Structural Information

Molecular Formula
C25H21Cl2N3O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C(C=C4)Cl)Cl)SC5=C3CCCC5
InChI
InChI=1S/C25H21Cl2N3O3S2/c1-33-16-9-7-15(8-10-16)30-24(32)22-17-4-2-3-5-20(17)35-23(22)29-25(30)34-13-21(31)28-19-11-6-14(26)12-18(19)27/h6-12H,2-5,13H2,1H3,(H,28,31)
InChIKey
YMBDCVKGPMIVRB-UHFFFAOYSA-N
Compound name
N-(2,4-dichlorophenyl)-2-[[3-(4-methoxyphenyl)-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

545.04016 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.04744 219.0
[M+Na]+ 568.02938 229.5
[M-H]- 544.03288 227.5
[M+NH4]+ 563.07398 227.7
[M+K]+ 584.00332 221.2
[M+H-H2O]+ 528.03742 212.2
[M+HCOO]- 590.03836 219.0
[M+CH3COO]- 604.05401 226.5
[M+Na-2H]- 566.01483 218.2
[M]+ 545.03961 228.7
[M]- 545.04071 228.7
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.