CID 203420

14346-25-9

Structural Information

Molecular Formula
C9H8N2OS
SMILES
C1CC2=C(C1)SC3=C2C(=O)NC=N3
InChI
InChI=1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
InChIKey
MZAZSAHKQBGEMA-UHFFFAOYSA-N
Compound name
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

57
Patents

192.03574 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04302 137.2
[M+Na]+ 215.02496 150.0
[M+NH4]+ 210.06956 147.0
[M+K]+ 230.99890 144.9
[M-H]- 191.02846 138.6
[M+Na-2H]- 213.01041 141.7
[M]+ 192.03519 139.8
[M]- 192.03629 139.8
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

patents stripe