CID 1987634

577789-79-8

Structural Information

Molecular Formula
C26H25N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C4=CC=CC=C4)SC5=C2CCCC5
InChI
InChI=1S/C26H25N3O2S2/c1-2-29-25(31)23-19-13-7-9-15-21(19)33-24(23)28-26(29)32-16-22(30)27-20-14-8-6-12-18(20)17-10-4-3-5-11-17/h3-6,8,10-12,14H,2,7,9,13,15-16H2,1H3,(H,27,30)
InChIKey
NOGIQBMXOCKEMF-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.13882 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.14610 209.0
[M+Na]+ 498.12804 217.6
[M-H]- 474.13154 217.2
[M+NH4]+ 493.17264 218.7
[M+K]+ 514.10198 208.8
[M+H-H2O]+ 458.13608 200.4
[M+HCOO]- 520.13702 217.9
[M+CH3COO]- 534.15267 216.8
[M+Na-2H]- 496.11349 209.5
[M]+ 475.13827 213.3
[M]- 475.13937 213.3
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.