CID 3958863

476484-24-9

Structural Information

Molecular Formula
C25H21Br2N3O2S2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br)Br
InChI
InChI=1S/C25H21Br2N3O2S2/c1-14-6-11-19(18(27)12-14)28-21(31)13-33-25-29-23-22(17-4-2-3-5-20(17)34-23)24(32)30(25)16-9-7-15(26)8-10-16/h6-12H,2-5,13H2,1H3,(H,28,31)
InChIKey
FGFDGBWELHQWBX-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.9442 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.95148 177.2
[M+Na]+ 639.93342 173.9
[M+NH4]+ 634.97802 179.2
[M+K]+ 655.90736 178.2
[M-H]- 615.93692 180.5
[M+Na-2H]- 637.91887 180.1
[M]+ 616.94365 177.2
[M]- 616.94475 177.2
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.