CID 1550060

132605-27-7

Structural Information

Molecular Formula
C13H16N2OS2
SMILES
CCN1C(=O)C2=C(NC1=S)SC3=C2CCCCC3
InChI
InChI=1S/C13H16N2OS2/c1-2-15-12(16)10-8-6-4-3-5-7-9(8)18-11(10)14-13(15)17/h2-7H2,1H3,(H,14,17)
InChIKey
LCZHFPBORGBNNM-UHFFFAOYSA-N
Compound name
4-ethyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

280.0704 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07768 162.0
[M+Na]+ 303.05962 171.4
[M-H]- 279.06312 165.0
[M+NH4]+ 298.10422 178.9
[M+K]+ 319.03356 168.7
[M+H-H2O]+ 263.06766 156.9
[M+HCOO]- 325.06860 170.0
[M+CH3COO]- 339.08425 172.5
[M+Na-2H]- 301.04507 161.7
[M]+ 280.06985 161.3
[M]- 280.07095 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.