CID 2024210

618879-75-7

Structural Information

Molecular Formula
C23H22N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC4=CC=CC=C43)SC5=C2CCCC5
InChI
InChI=1S/C23H22N2OS2/c1-2-25-22(26)20-18-12-5-6-13-19(18)28-21(20)24-23(25)27-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,7-11H,2,5-6,12-14H2,1H3
InChIKey
SMDOBGJOXLQANQ-UHFFFAOYSA-N
Compound name
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.11737 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12465 191.7
[M+Na]+ 429.10659 203.0
[M-H]- 405.11009 198.2
[M+NH4]+ 424.15119 206.2
[M+K]+ 445.08053 194.4
[M+H-H2O]+ 389.11463 184.3
[M+HCOO]- 451.11557 199.9
[M+CH3COO]- 465.13122 201.4
[M+Na-2H]- 427.09204 193.4
[M]+ 406.11682 197.1
[M]- 406.11792 197.1
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.