CID 217070

Brn 1005692

Structural Information

Molecular Formula
C8H15N2O3PS3
SMILES
CCOP(=S)(OCC)SCC1=NN=C(S1)OC
InChI
InChI=1S/C8H15N2O3PS3/c1-4-12-14(15,13-5-2)16-6-7-9-10-8(11-3)17-7/h4-6H2,1-3H3
InChIKey
OTKCZSVGOXDQII-UHFFFAOYSA-N
Compound name
diethoxy-[(5-methoxy-1,3,4-thiadiazol-2-yl)methylsulfanyl]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.99823 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.00551 159.1
[M+Na]+ 336.98745 167.2
[M-H]- 312.99095 158.5
[M+NH4]+ 332.03205 174.1
[M+K]+ 352.96139 162.9
[M+H-H2O]+ 296.99549 150.1
[M+HCOO]- 358.99643 171.0
[M+CH3COO]- 373.01208 201.0
[M+Na-2H]- 334.97290 156.1
[M]+ 313.99768 165.9
[M]- 313.99878 165.9
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.