CID 200702

Brn 1005798

Structural Information

Molecular Formula
C8H15N2O5PS
SMILES
CCOP(=O)(OCC)SCN1C(=O)OC(=N1)C
InChI
InChI=1S/C8H15N2O5PS/c1-4-13-16(12,14-5-2)17-6-10-8(11)15-7(3)9-10/h4-6H2,1-3H3
InChIKey
BMGRCCNWEFPJON-UHFFFAOYSA-N
Compound name
3-(diethoxyphosphorylsulfanylmethyl)-5-methyl-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0439 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05118 157.7
[M+Na]+ 305.03312 166.9
[M-H]- 281.03662 158.9
[M+NH4]+ 300.07772 172.9
[M+K]+ 321.00706 167.2
[M+H-H2O]+ 265.04116 148.8
[M+HCOO]- 327.04210 180.1
[M+CH3COO]- 341.05775 195.8
[M+Na-2H]- 303.01857 158.0
[M]+ 282.04335 168.3
[M]- 282.04445 168.3
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.