CID 1989077

585552-97-2

Structural Information

Molecular Formula
C19H20ClN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=CC(=C3)Cl)C)SC(=C2C)C
InChI
InChI=1S/C19H20ClN3O2S2/c1-5-23-18(25)16-11(3)12(4)27-17(16)22-19(23)26-9-15(24)21-14-8-13(20)7-6-10(14)2/h6-8H,5,9H2,1-4H3,(H,21,24)
InChIKey
MHNSFTOJVLNDDE-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methylphenyl)-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

421.06854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07582 195.0
[M+Na]+ 444.05776 207.7
[M-H]- 420.06126 201.4
[M+NH4]+ 439.10236 208.2
[M+K]+ 460.03170 199.1
[M+H-H2O]+ 404.06580 188.8
[M+HCOO]- 466.06674 202.6
[M+CH3COO]- 480.08239 226.5
[M+Na-2H]- 442.04321 192.3
[M]+ 421.06799 205.8
[M]- 421.06909 205.8
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.