CID 135489792

Nsc675864

Structural Information

Molecular Formula
C8H4N4OS
SMILES
C1=CC2=C(N=C1)SC3=C2N=NNC3=O
InChI
InChI=1S/C8H4N4OS/c13-7-6-5(10-12-11-7)4-2-1-3-9-8(4)14-6/h1-3H,(H,10,11,13)
InChIKey
SFJDUWWRDKUTSA-UHFFFAOYSA-N
Compound name
8-thia-3,4,5,10-tetrazatricyclo[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

1
References

1
Patents

204.01057 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01785 137.5
[M+Na]+ 226.99979 152.0
[M-H]- 203.00329 138.1
[M+NH4]+ 222.04439 155.7
[M+K]+ 242.97373 146.4
[M+H-H2O]+ 187.00783 130.8
[M+HCOO]- 249.00877 153.3
[M+CH3COO]- 263.02442 151.1
[M+Na-2H]- 224.98524 145.5
[M]+ 204.01002 141.3
[M]- 204.01112 141.3
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