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]+ 408.06018 190.6
[M+Na]+ 430.04212 203.1
[M-H]- 406.04562 197.0
[M+NH4]+ 425.08672 204.2
[M+K]+ 446.01606 194.7
[M+H-H2O]+ 390.05016 184.4
[M+HCOO]- 452.05110 198.7
[M+CH3COO]- 466.06675 201.2
[M+Na-2H]- 428.02757 189.1
[M]+ 407.05235 200.8
[M]- 407.05345 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.