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 193.2
[M+Na]+ 528.03854 204.9
[M-H]- 504.04204 202.3
[M+NH4]+ 523.08314 207.1
[M+K]+ 544.01248 191.6
[M+H-H2O]+ 488.04658 192.7
[M+HCOO]- 550.04752 201.0
[M+CH3COO]- 564.06317 204.3
[M+Na-2H]- 526.02399 195.1
[M]+ 505.04877 218.0
[M]- 505.04987 218.0
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.