CID 217079

Brn 1005693

Structural Information

Molecular Formula
C8H15N2O2PS4
SMILES
CCOP(=S)(OCC)SCC1=NN=C(S1)SC
InChI
InChI=1S/C8H15N2O2PS4/c1-4-11-13(14,12-5-2)16-6-7-9-10-8(15-3)17-7/h4-6H2,1-3H3
InChIKey
GSSADUDMBDVDRY-UHFFFAOYSA-N
Compound name
diethoxy-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.9754 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.98268 161.3
[M+Na]+ 352.96462 169.4
[M-H]- 328.96812 159.6
[M+NH4]+ 348.00922 175.1
[M+K]+ 368.93856 162.2
[M+H-H2O]+ 312.97266 152.4
[M+HCOO]- 374.97360 167.2
[M+CH3COO]- 388.98925 204.8
[M+Na-2H]- 350.95007 157.7
[M]+ 329.97485 164.0
[M]- 329.97595 164.0
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.