CID 1979710

333318-93-7

Structural Information

Molecular Formula
C22H25N3O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)OCC)SC4=C2CCCC4
InChI
InChI=1S/C22H25N3O3S2/c1-3-25-21(27)19-16-7-5-6-8-17(16)30-20(19)24-22(25)29-13-18(26)23-14-9-11-15(12-10-14)28-4-2/h9-12H,3-8,13H2,1-2H3,(H,23,26)
InChIKey
GZSIDXYUKFOCTK-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-2-[(3-ethyl-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

443.13373 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14101 200.5
[M+Na]+ 466.12295 208.9
[M-H]- 442.12645 205.7
[M+NH4]+ 461.16755 211.8
[M+K]+ 482.09689 201.8
[M+H-H2O]+ 426.13099 192.9
[M+HCOO]- 488.13193 209.3
[M+CH3COO]- 502.14758 208.8
[M+Na-2H]- 464.10840 200.6
[M]+ 443.13318 207.4
[M]- 443.13428 207.4
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.