CID 1993787

578737-17-4

Structural Information

Molecular Formula
C23H28N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=C(C=C3)C(C)(C)C)SC4=C2CCCC4
InChI
InChI=1S/C23H28N2OS2/c1-5-25-21(26)19-17-8-6-7-9-18(17)28-20(19)24-22(25)27-14-15-10-12-16(13-11-15)23(2,3)4/h10-13H,5-9,14H2,1-4H3
InChIKey
OMJJOLKATFDZEK-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylphenyl)methylsulfanyl]-3-ethyl-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

412.1643 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17158 199.3
[M+Na]+ 435.15352 209.4
[M-H]- 411.15702 204.9
[M+NH4]+ 430.19812 213.0
[M+K]+ 451.12746 201.6
[M+H-H2O]+ 395.16156 192.2
[M+HCOO]- 457.16250 205.9
[M+CH3COO]- 471.17815 208.4
[M+Na-2H]- 433.13897 198.7
[M]+ 412.16375 205.2
[M]- 412.16485 205.2
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.