CID 135463585

55115-79-2

Structural Information

Molecular Formula
C9H5N3OS
SMILES
C1=CC2=C(N=C1)SC3=C2N=CNC3=O
InChI
InChI=1S/C9H5N3OS/c13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-4H,(H,11,12,13)
InChIKey
XVEUJPQIDXXNFD-UHFFFAOYSA-N
Compound name
8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

203.01534 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.02262 137.2
[M+Na]+ 226.00456 151.1
[M-H]- 202.00806 139.0
[M+NH4]+ 221.04916 156.8
[M+K]+ 241.97850 145.5
[M+H-H2O]+ 186.01260 131.0
[M+HCOO]- 248.01354 154.0
[M+CH3COO]- 262.02919 151.1
[M+Na-2H]- 223.99001 144.9
[M]+ 203.01479 140.9
[M]- 203.01589 140.9
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