CID 3679891

618431-93-9

Structural Information

Molecular Formula
C25H22BrN3O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)Br)SC5=C3CCCC5
InChI
InChI=1S/C25H22BrN3O3S2/c1-32-18-12-10-17(11-13-18)29-24(31)22-19-4-2-3-5-20(19)34-23(22)28-25(29)33-14-21(30)27-16-8-6-15(26)7-9-16/h6-13H,2-5,14H2,1H3,(H,27,30)
InChIKey
CMAIKYNLWUSWPR-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[3-(4-methoxyphenyl)-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

555.0286 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.03588 203.3
[M+Na]+ 578.01782 214.8
[M-H]- 554.02132 214.0
[M+NH4]+ 573.06242 214.1
[M+K]+ 593.99176 201.1
[M+H-H2O]+ 538.02586 202.4
[M+HCOO]- 600.02680 211.3
[M+CH3COO]- 614.04245 213.4
[M+Na-2H]- 576.00327 206.4
[M]+ 555.02805 226.9
[M]- 555.02915 226.9
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.