CID 4431825

476484-14-7

Structural Information

Molecular Formula
C31H24BrN3O4S2
SMILES
COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NC5=C(C6=C(S5)CCCC6)C(=O)N4C7=CC=C(C=C7)Br
InChI
InChI=1S/C31H24BrN3O4S2/c1-38-25-14-21-19-6-2-4-8-23(19)39-24(21)15-22(25)33-27(36)16-40-31-34-29-28(20-7-3-5-9-26(20)41-29)30(37)35(31)18-12-10-17(32)11-13-18/h2,4,6,8,10-15H,3,5,7,9,16H2,1H3,(H,33,36)
InChIKey
TVTZYZWZEIEZPF-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-(2-methoxydibenzofuran-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.0392 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.04648 222.1
[M+Na]+ 668.02842 229.2
[M+NH4]+ 663.07302 226.9
[M+K]+ 684.00236 226.1
[M-H]- 644.03192 228.6
[M+Na-2H]- 666.01387 225.6
[M]+ 645.03865 225.0
[M]- 645.03975 225.0
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.