CID 9070841

877825-66-6

Structural Information

Molecular Formula
C9H8N2OS2
SMILES
C1CSCC2=C1C3=C(S2)N=CNC3=O
InChI
InChI=1S/C9H8N2OS2/c12-8-7-5-1-2-13-3-6(5)14-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
InChIKey
CCBQZJMTFVOATD-UHFFFAOYSA-N
Compound name
8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

224.00781 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.01509 139.7
[M+Na]+ 246.99703 151.8
[M-H]- 223.00053 141.8
[M+NH4]+ 242.04163 160.0
[M+K]+ 262.97097 146.1
[M+H-H2O]+ 207.00507 135.1
[M+HCOO]- 269.00601 149.7
[M+CH3COO]- 283.02166 152.5
[M+Na-2H]- 244.98248 144.0
[M]+ 224.00726 141.5
[M]- 224.00836 141.5
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