CID 217071

Brn 1005690

Structural Information

Molecular Formula
C8H15N2O4PS2
SMILES
CCOP(=O)(OCC)SCC1=NN=C(S1)OC
InChI
InChI=1S/C8H15N2O4PS2/c1-4-13-15(11,14-5-2)16-6-7-9-10-8(12-3)17-7/h4-6H2,1-3H3
InChIKey
ZVKNAPZNJGGNMP-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0211 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.02838 158.5
[M+Na]+ 321.01032 166.6
[M-H]- 297.01382 158.6
[M+NH4]+ 316.05492 174.4
[M+K]+ 336.98426 164.8
[M+H-H2O]+ 281.01836 149.4
[M+HCOO]- 343.01930 176.2
[M+CH3COO]- 357.03495 197.8
[M+Na-2H]- 318.99577 156.8
[M]+ 298.02055 168.0
[M]- 298.02165 168.0
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.