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 157.7
[M+Na]+ 303.05962 170.4
[M-H]- 279.06312 159.9
[M+NH4]+ 298.10422 176.4
[M+K]+ 319.03356 163.0
[M+H-H2O]+ 263.06766 153.0
[M+HCOO]- 325.06860 166.1
[M+CH3COO]- 339.08425 169.5
[M+Na-2H]- 301.04507 158.1
[M]+ 280.06985 161.1
[M]- 280.07095 161.1
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.