CID 216962

Brn 1001105

Structural Information

Molecular Formula
C9H17N2O4PS
SMILES
CCC1=NN=C(O1)CSP(=O)(OCC)OCC
InChI
InChI=1S/C9H17N2O4PS/c1-4-8-10-11-9(15-8)7-17-16(12,13-5-2)14-6-3/h4-7H2,1-3H3
InChIKey
CKIZKDIGAAGIME-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylsulfanylmethyl)-5-ethyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06467 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07195 161.0
[M+Na]+ 303.05389 168.9
[M-H]- 279.05739 161.7
[M+NH4]+ 298.09849 176.1
[M+K]+ 319.02783 169.1
[M+H-H2O]+ 263.06193 151.7
[M+HCOO]- 325.06287 182.7
[M+CH3COO]- 339.07852 196.2
[M+Na-2H]- 301.03934 161.0
[M]+ 280.06412 170.9
[M]- 280.06522 170.9
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.