CID 1843347

477329-66-1

Structural Information

Molecular Formula
C26H24ClN3O4S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=C(C=C4)OC)Cl)SC5=C3CCCC5
InChI
InChI=1S/C26H24ClN3O4S2/c1-33-17-10-8-16(9-11-17)30-25(32)23-18-5-3-4-6-21(18)36-24(23)29-26(30)35-14-22(31)28-15-7-12-20(34-2)19(27)13-15/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
OWKFFFHGYLNQLV-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-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

541.08966 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.09694 221.6
[M+Na]+ 564.07888 231.0
[M-H]- 540.08238 230.4
[M+NH4]+ 559.12348 229.6
[M+K]+ 580.05282 223.4
[M+H-H2O]+ 524.08692 213.8
[M+HCOO]- 586.08786 226.2
[M+CH3COO]- 600.10351 229.0
[M+Na-2H]- 562.06433 221.3
[M]+ 541.08911 231.6
[M]- 541.09021 231.6
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.