CID 3034640

Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione

Structural Information

Molecular Formula
C4H5N3O2S
SMILES
CN1C(=S)NC(=O)C(=O)N1
InChI
InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)
InChIKey
UMWWHOXOVPIGFD-UHFFFAOYSA-N
Compound name
2-methyl-3-sulfanylidene-1,2,4-triazinane-5,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

159.01025 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01753 127.4
[M+Na]+ 181.99947 139.9
[M-H]- 158.00297 125.8
[M+NH4]+ 177.04407 144.1
[M+K]+ 197.97341 134.7
[M+H-H2O]+ 142.00751 121.4
[M+HCOO]- 204.00845 142.2
[M+CH3COO]- 218.02410 168.5
[M+Na-2H]- 179.98492 131.2
[M]+ 159.00970 127.2
[M]- 159.01080 127.2
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