CID 1865297

618427-71-7

Structural Information

Molecular Formula
C18H17ClFN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)F)Cl)SC(=C2C)C
InChI
InChI=1S/C18H17ClFN3O2S2/c1-4-23-17(25)15-9(2)10(3)27-16(15)22-18(23)26-8-14(24)21-11-5-6-13(20)12(19)7-11/h5-7H,4,8H2,1-3H3,(H,21,24)
InChIKey
BJFJHJWLVQWQMF-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-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

425.0435 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.05078 192.3
[M+Na]+ 448.03272 205.4
[M-H]- 424.03622 197.5
[M+NH4]+ 443.07732 205.3
[M+K]+ 464.00666 196.6
[M+H-H2O]+ 408.04076 185.3
[M+HCOO]- 470.04170 199.2
[M+CH3COO]- 484.05735 202.6
[M+Na-2H]- 446.01817 189.7
[M]+ 425.04295 202.0
[M]- 425.04405 202.0
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.