CID 355213

Nsc608449

Structural Information

Molecular Formula
C8H4N4OS
SMILES
C1=CN2C(=O)C3=CN=CN=C3SC2=N1
InChI
InChI=1S/C8H4N4OS/c13-7-5-3-9-4-11-6(5)14-8-10-1-2-12(7)8/h1-4H
InChIKey
OLFZRRFZBCKMTF-UHFFFAOYSA-N
Compound name
2-thia-4,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.01057 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01785 137.5
[M+Na]+ 226.99979 152.4
[M-H]- 203.00329 139.5
[M+NH4]+ 222.04439 156.4
[M+K]+ 242.97373 147.7
[M+H-H2O]+ 187.00783 130.4
[M+HCOO]- 249.00877 154.8
[M+CH3COO]- 263.02442 151.7
[M+Na-2H]- 224.98524 145.8
[M]+ 204.01002 143.0
[M]- 204.01112 143.0
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.