CID 135783092

3-(mercaptomethyl)-1,3,4-oxadiazol-2(3h)-one o,o-dimethyl phosphorodithioate

Structural Information

Molecular Formula
C5H9N2O4PS2
SMILES
COP(=S)(OC)SCC1=NOC(=O)N1
InChI
InChI=1S/C5H9N2O4PS2/c1-9-12(13,10-2)14-3-4-6-5(8)11-7-4/h3H2,1-2H3,(H,6,7,8)
InChIKey
XUWFHQITBUUGAR-UHFFFAOYSA-N
Compound name
3-(dimethoxyphosphinothioylsulfanylmethyl)-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.97414 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98142 146.6
[M+Na]+ 278.96336 156.0
[M-H]- 254.96686 146.4
[M+NH4]+ 274.00796 162.1
[M+K]+ 294.93730 154.1
[M+H-H2O]+ 238.97140 138.5
[M+HCOO]- 300.97234 163.3
[M+CH3COO]- 314.98799 185.7
[M+Na-2H]- 276.94881 146.2
[M]+ 255.97359 152.7
[M]- 255.97469 152.7
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.