CID 1206732

335399-48-9

Structural Information

Molecular Formula
C18H18ClN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=CC=C3)Cl)SC(=C2C)C
InChI
InChI=1S/C18H18ClN3O2S2/c1-4-22-17(24)15-10(2)11(3)26-16(15)21-18(22)25-9-14(23)20-13-7-5-6-12(19)8-13/h5-8H,4,9H2,1-3H3,(H,20,23)
InChIKey
MHOPMQFGRPKIKS-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-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

407.0529 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.060176 190.6
[M+Na]+ 430.042118 203.1
[M-H]- 406.045624 197.0
[M+NH4]+ 425.086723 204.2
[M+K]+ 446.016058 194.7
[M+H-H2O]+ 390.050160 184.4
[M+HCOO]- 452.051101 198.7
[M+CH3COO]- 466.066751 201.2
[M+Na-2H]- 428.027566 189.1
[M]+ 407.05235142 200.8
[M]- 407.05344858 200.8
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.