CID 3565204

618880-57-2

Structural Information

Molecular Formula
C28H28BrN3O2S2
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C28H28BrN3O2S2/c1-3-17(2)18-8-12-20(13-9-18)30-24(33)16-35-28-31-26-25(22-6-4-5-7-23(22)36-26)27(34)32(28)21-14-10-19(29)11-15-21/h8-15,17H,3-7,16H2,1-2H3,(H,30,33)
InChIKey
UNRDBKXLLWOYKM-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-(4-butan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.0806 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.08788 202.7
[M+Na]+ 604.06982 207.6
[M+NH4]+ 599.11442 207.1
[M+K]+ 620.04376 203.9
[M-H]- 580.07332 207.3
[M+Na-2H]- 602.05527 207.5
[M]+ 581.08005 204.5
[M]- 581.08115 204.5
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.