CID 3005813

Nsc683724

Structural Information

Molecular Formula
C4H5N3OS
SMILES
CC1C(=O)NC(=S)N=N1
InChI
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h2H,1H3,(H,5,8,9)
InChIKey
XDWRDBJEIRLTFD-UHFFFAOYSA-N
Compound name
6-methyl-3-sulfanylidene-6H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.01534 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.022616 126.5
[M+Na]+ 166.004558 136.4
[M-H]- 142.008064 125.3
[M+NH4]+ 161.049163 144.2
[M+K]+ 181.978498 133.1
[M+H-H2O]+ 126.012600 120.2
[M+HCOO]- 188.013541 139.8
[M+CH3COO]- 202.029191 169.0
[M+Na-2H]- 163.990006 129.7
[M]+ 143.01479142 124.4
[M]- 143.01588858 124.4
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.