CID 3000547

6-thioxo-1,2,4,5-tetrazinan-3-one

Structural Information

Molecular Formula
C2H4N4OS
SMILES
C1(=O)NNC(=S)NN1
InChI
InChI=1S/C2H4N4OS/c7-1-3-5-2(8)6-4-1/h(H2,3,4,7)(H2,5,6,8)
InChIKey
ZAVALQPJPYQJHP-UHFFFAOYSA-N
Compound name
6-sulfanylidene-1,2,4,5-tetrazinan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.01057 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.01785 127.4
[M+Na]+ 154.99979 135.0
[M-H]- 131.00329 120.1
[M+NH4]+ 150.04439 141.5
[M+K]+ 170.97373 129.5
[M+H-H2O]+ 115.00783 121.2
[M+HCOO]- 177.00877 134.1
[M+CH3COO]- 191.02442 158.1
[M+Na-2H]- 152.98524 129.7
[M]+ 132.01002 117.8
[M]- 132.01112 117.8
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.