CID 3076858

Brn 4192892

Structural Information

Molecular Formula
C13H16N2OS2
SMILES
CCN1C(=O)C2=C(NC1=S)SC3=C2CC(CC3)C
InChI
InChI=1S/C13H16N2OS2/c1-3-15-12(16)10-8-6-7(2)4-5-9(8)18-11(10)14-13(15)17/h7H,3-6H2,1-2H3,(H,14,17)
InChIKey
VCMMRMFKCDYFBW-UHFFFAOYSA-N
Compound name
3-ethyl-6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07768 160.9
[M+Na]+ 303.05962 174.3
[M+NH4]+ 298.10422 170.1
[M+K]+ 319.03356 164.7
[M-H]- 279.06312 162.9
[M+Na-2H]- 301.04507 163.8
[M]+ 280.06985 164.4
[M]- 280.07095 164.4
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.