CID 1995597

618879-66-6

Structural Information

Molecular Formula
C21H23N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C)SC4=C2CCCC4
InChI
InChI=1S/C21H23N3O2S2/c1-3-24-20(26)18-15-9-4-5-10-16(15)28-19(18)23-21(24)27-12-17(25)22-14-8-6-7-13(2)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,22,25)
InChIKey
ITIKCRLJBVDNTO-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.12317 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13045 193.5
[M+Na]+ 436.11239 202.8
[M-H]- 412.11589 199.0
[M+NH4]+ 431.15699 206.2
[M+K]+ 452.08633 195.2
[M+H-H2O]+ 396.12043 186.2
[M+HCOO]- 458.12137 202.4
[M+CH3COO]- 472.13702 202.5
[M+Na-2H]- 434.09784 193.6
[M]+ 413.12262 198.8
[M]- 413.12372 198.8
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.