CID 1990905

618427-83-1

Structural Information

Molecular Formula
C18H17Cl2N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)Cl)Cl)SC(=C2C)C
InChI
InChI=1S/C18H17Cl2N3O2S2/c1-4-23-17(25)15-9(2)10(3)27-16(15)22-18(23)26-8-14(24)21-11-5-6-12(19)13(20)7-11/h5-7H,4,8H2,1-3H3,(H,21,24)
InChIKey
VSDYXBIPCKANDF-UHFFFAOYSA-N
Compound name
N-(3,4-dichlorophenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.01392 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.02120 195.8
[M+Na]+ 464.00314 208.8
[M-H]- 440.00664 201.9
[M+NH4]+ 459.04774 208.7
[M+K]+ 479.97708 200.1
[M+H-H2O]+ 424.01118 190.5
[M+HCOO]- 486.01212 198.8
[M+CH3COO]- 500.02777 205.8
[M+Na-2H]- 461.98859 193.1
[M]+ 441.01337 207.2
[M]- 441.01447 207.2
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.