CID 1997635

579446-87-0

Structural Information

Molecular Formula
C20H22ClN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Cl)C)C)SC(=C2C)C
InChI
InChI=1S/C20H22ClN3O2S2/c1-6-24-19(26)16-12(4)13(5)28-18(16)23-20(24)27-9-15(25)22-17-11(3)7-10(2)8-14(17)21/h7-8H,6,9H2,1-5H3,(H,22,25)
InChIKey
DESNQKXOCQLSAZ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-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

435.0842 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09148 199.2
[M+Na]+ 458.07342 212.1
[M-H]- 434.07692 205.8
[M+NH4]+ 453.11802 212.0
[M+K]+ 474.04736 203.4
[M+H-H2O]+ 418.08146 193.0
[M+HCOO]- 480.08240 206.3
[M+CH3COO]- 494.09805 230.6
[M+Na-2H]- 456.05887 195.5
[M]+ 435.08365 210.7
[M]- 435.08475 210.7
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.