CID 5165188

618880-53-8

Structural Information

Molecular Formula
C26H22BrN3O4S2
SMILES
COC(=O)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/C26H22BrN3O4S2/c1-34-25(33)15-6-10-17(11-7-15)28-21(31)14-35-26-29-23-22(19-4-2-3-5-20(19)36-23)24(32)30(26)18-12-8-16(27)9-13-18/h6-13H,2-5,14H2,1H3,(H,28,31)
InChIKey
SLZDHNJOUBONDB-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.0235 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.03078 200.3
[M+Na]+ 606.01272 204.7
[M+NH4]+ 601.05732 203.8
[M+K]+ 621.98666 202.3
[M-H]- 582.01622 204.0
[M+Na-2H]- 603.99817 204.8
[M]+ 583.02295 201.7
[M]- 583.02405 201.7
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.