CID 1990646

618431-92-8

Structural Information

Molecular Formula
C26H23N3O5S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5)SC6=C3CCCC6
InChI
InChI=1S/C26H23N3O5S2/c1-32-17-9-7-16(8-10-17)29-25(31)23-18-4-2-3-5-21(18)36-24(23)28-26(29)35-13-22(30)27-15-6-11-19-20(12-15)34-14-33-19/h6-12H,2-5,13-14H2,1H3,(H,27,30)
InChIKey
WZOIOPDDMDTYRM-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-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

521.1079 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.11518 214.8
[M+Na]+ 544.09712 224.1
[M-H]- 520.10062 226.1
[M+NH4]+ 539.14172 223.0
[M+K]+ 560.07106 220.8
[M+H-H2O]+ 504.10516 209.3
[M+HCOO]- 566.10610 222.6
[M+CH3COO]- 580.12175 223.2
[M+Na-2H]- 542.08257 215.3
[M]+ 521.10735 223.5
[M]- 521.10845 223.5
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.