CID 1979669

573973-71-4

Structural Information

Molecular Formula
C18H18BrN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3Br)SC(=C2C)C
InChI
InChI=1S/C18H18BrN3O2S2/c1-4-22-17(24)15-10(2)11(3)26-16(15)21-18(22)25-9-14(23)20-13-8-6-5-7-12(13)19/h5-8H,4,9H2,1-3H3,(H,20,23)
InChIKey
JYNDSRXSKNMZKI-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-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

451.00238 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.00966 177.5
[M+Na]+ 473.99160 192.5
[M-H]- 449.99510 186.2
[M+NH4]+ 469.03620 192.6
[M+K]+ 489.96554 177.5
[M+H-H2O]+ 433.99964 177.1
[M+HCOO]- 496.00058 188.7
[M+CH3COO]- 510.01623 190.6
[M+Na-2H]- 471.97705 179.4
[M]+ 451.00183 203.7
[M]- 451.00293 203.7
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.