CID 1556590

476484-31-8

Structural Information

Molecular Formula
C26H24BrN3O2S2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br)C
InChI
InChI=1S/C26H24BrN3O2S2/c1-15-7-12-20(16(2)13-15)28-22(31)14-33-26-29-24-23(19-5-3-4-6-21(19)34-24)25(32)30(26)18-10-8-17(27)9-11-18/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
OSNUGLHAFSKAAD-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-(2,4-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.0493 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.05658 197.6
[M+Na]+ 576.03852 203.5
[M+NH4]+ 571.08312 202.4
[M+K]+ 592.01246 199.6
[M-H]- 552.04202 202.6
[M+Na-2H]- 574.02397 202.7
[M]+ 553.04875 199.7
[M]- 553.04985 199.7
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.