CID 3034508

6-sulfanylidene-1,3,5-triazinane-2,4-dione

Structural Information

Molecular Formula
C3H3N3O2S
SMILES
C1(=O)NC(=O)NC(=S)N1
InChI
InChI=1S/C3H3N3O2S/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChIKey
LDPJMRXAPFPLQV-UHFFFAOYSA-N
Compound name
6-sulfanylidene-1,3,5-triazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1136
Patents

144.9946 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.001876 124.0
[M+Na]+ 167.983818 135.6
[M-H]- 143.987324 120.8
[M+NH4]+ 163.028423 140.2
[M+K]+ 183.957758 129.7
[M+H-H2O]+ 127.991860 118.2
[M+HCOO]- 189.992801 137.7
[M+CH3COO]- 204.008451 161.8
[M+Na-2H]- 165.969266 128.6
[M]+ 144.99405142 121.2
[M]- 144.99514858 121.2
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