CID 1543065

476484-21-6

Structural Information

Molecular Formula
C22H24BrN3O2S2
SMILES
CCN(CC)C(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H24BrN3O2S2/c1-3-25(4-2)18(27)13-29-22-24-20-19(16-7-5-6-8-17(16)30-20)21(28)26(22)15-11-9-14(23)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKey
DMGXMSQSFQDXLE-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.04932 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.05660 184.8
[M+Na]+ 528.03854 188.3
[M+NH4]+ 523.08314 189.4
[M+K]+ 544.01248 185.8
[M-H]- 504.04204 187.5
[M+Na-2H]- 526.02399 188.0
[M]+ 505.04877 185.8
[M]- 505.04987 185.8
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.