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 209.3
[M+Na]+ 606.01272 219.6
[M-H]- 582.01622 219.8
[M+NH4]+ 601.05732 218.6
[M+K]+ 621.98666 206.6
[M+H-H2O]+ 566.02076 208.3
[M+HCOO]- 628.02170 216.2
[M+CH3COO]- 642.03735 218.6
[M+Na-2H]- 603.99817 211.7
[M]+ 583.02295 233.1
[M]- 583.02405 233.1
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.