CID 5157464

618880-51-6

Structural Information

Molecular Formula
C26H23BrN4O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C26H23BrN4O3S2/c1-15(32)28-17-8-10-18(11-9-17)29-22(33)14-35-26-30-24-23(20-4-2-3-5-21(20)36-24)25(34)31(26)19-12-6-16(27)7-13-19/h6-13H,2-5,14H2,1H3,(H,28,32)(H,29,33)
InChIKey
XGMGSORGJIRZSF-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-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

582.0395 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.04678 207.3
[M+Na]+ 605.02872 217.1
[M-H]- 581.03222 217.5
[M+NH4]+ 600.07332 216.4
[M+K]+ 621.00266 203.1
[M+H-H2O]+ 565.03676 205.9
[M+HCOO]- 627.03770 214.8
[M+CH3COO]- 641.05335 216.3
[M+Na-2H]- 603.01417 210.7
[M]+ 582.03895 229.3
[M]- 582.04005 229.3
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.