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 212.6
[M+Na]+ 604.06982 222.7
[M-H]- 580.07332 222.8
[M+NH4]+ 599.11442 222.4
[M+K]+ 620.04376 208.4
[M+H-H2O]+ 564.07786 211.4
[M+HCOO]- 626.07880 218.4
[M+CH3COO]- 640.09445 221.5
[M+Na-2H]- 602.05527 213.3
[M]+ 581.08005 235.2
[M]- 581.08115 235.2
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.