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 211.9
[M+Na]+ 514.12295 219.9
[M-H]- 490.12645 220.0
[M+NH4]+ 509.16755 220.7
[M+K]+ 530.09689 212.0
[M+H-H2O]+ 474.13099 203.2
[M+HCOO]- 536.13193 220.9
[M+CH3COO]- 550.14758 219.4
[M+Na-2H]- 512.10840 212.8
[M]+ 491.13318 217.4
[M]- 491.13428 217.4
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.