CID 217074

Brn 1007078

Structural Information

Molecular Formula
C9H17N2O4PS2
SMILES
CCOC1=NN=C(S1)CSP(=O)(OCC)OCC
InChI
InChI=1S/C9H17N2O4PS2/c1-4-13-9-11-10-8(18-9)7-17-16(12,14-5-2)15-6-3/h4-7H2,1-3H3
InChIKey
PESQNDIKVABNCH-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.03674 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04402 162.8
[M+Na]+ 335.02596 170.4
[M-H]- 311.02946 162.7
[M+NH4]+ 330.07056 178.1
[M+K]+ 350.99990 168.4
[M+H-H2O]+ 295.03400 153.5
[M+HCOO]- 357.03494 180.2
[M+CH3COO]- 371.05059 200.7
[M+Na-2H]- 333.01141 160.7
[M]+ 312.03619 172.6
[M]- 312.03729 172.6
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

No patent data available for this compound.