CID 387274

Nsc680924

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CCC1C(=O)N2CCNC3=C2C(=CC(=C3)OC)S1
InChI
InChI=1S/C13H16N2O2S/c1-3-10-13(16)15-5-4-14-9-6-8(17-2)7-11(18-10)12(9)15/h6-7,10,14H,3-5H2,1-2H3
InChIKey
FXTSNASCDVEZIK-UHFFFAOYSA-N
Compound name
3-ethyl-7-methoxy-4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 157.8
[M+Na]+ 287.08248 165.5
[M-H]- 263.08598 157.8
[M+NH4]+ 282.12708 174.3
[M+K]+ 303.05642 160.9
[M+H-H2O]+ 247.09052 150.8
[M+HCOO]- 309.09146 166.4
[M+CH3COO]- 323.10711 167.9
[M+Na-2H]- 285.06793 161.1
[M]+ 264.09271 158.3
[M]- 264.09381 158.3
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.