CID 1891440

618427-90-0

Structural Information

Molecular Formula
C26H25N3O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)SC5=C2CCCC5
InChI
InChI=1S/C26H25N3O3S2/c1-2-29-25(31)23-20-10-6-7-11-21(20)34-24(23)28-26(29)33-16-22(30)27-17-12-14-19(15-13-17)32-18-8-4-3-5-9-18/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,27,30)
InChIKey
FQVFCAZXXUIGMJ-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.13373 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.14101 209.1
[M+Na]+ 514.12295 223.6
[M+NH4]+ 509.16755 217.0
[M+K]+ 530.09689 212.6
[M-H]- 490.12645 215.8
[M+Na-2H]- 512.10840 217.1
[M]+ 491.13318 214.2
[M]- 491.13428 214.2
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.