CID 1633562

477313-43-2

Structural Information

Molecular Formula
C26H23Cl2N3O3S2
SMILES
CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H23Cl2N3O3S2/c1-14-11-19(20(34-2)12-18(14)28)29-22(32)13-35-26-30-24-23(17-5-3-4-6-21(17)36-24)25(33)31(26)16-9-7-15(27)8-10-16/h7-12H,3-6,13H2,1-2H3,(H,29,32)
InChIKey
BPRYGXJAIWEEPJ-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-(4-chlorophenyl)-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

559.0558 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.06308 226.9
[M+Na]+ 582.04502 243.5
[M+NH4]+ 577.08962 234.9
[M+K]+ 598.01896 231.1
[M-H]- 558.04852 233.5
[M+Na-2H]- 580.03047 233.6
[M]+ 559.05525 232.8
[M]- 559.05635 232.8
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.