CID 190999

Dtxsid3058373

Structural Information

Molecular Formula
C6H11N2O5PS2
SMILES
COC1=NN(C(=O)S1)CSP(=O)(OC)OC
InChI
InChI=1S/C6H11N2O5PS2/c1-11-5-7-8(6(9)16-5)4-15-14(10,12-2)13-3/h4H2,1-3H3
InChIKey
IJJYBBGONNNPOR-UHFFFAOYSA-N
Compound name
3-(dimethoxyphosphorylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

285.9847 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99198 151.9
[M+Na]+ 308.97392 161.4
[M-H]- 284.97742 152.5
[M+NH4]+ 304.01852 168.2
[M+K]+ 324.94786 159.9
[M+H-H2O]+ 268.98196 143.3
[M+HCOO]- 330.98290 170.4
[M+CH3COO]- 344.99855 194.3
[M+Na-2H]- 306.95937 150.8
[M]+ 285.98415 161.6
[M]- 285.98525 161.6
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

patents stripe