CID 198317

Brn 0826183

Structural Information

Molecular Formula
C13H21N2O4PS
SMILES
CC(C)OP(=S)(OC1=NN=C(C=C1)OCC=C)OC(C)C
InChI
InChI=1S/C13H21N2O4PS/c1-6-9-16-12-7-8-13(15-14-12)19-20(21,17-10(2)3)18-11(4)5/h6-8,10-11H,1,9H2,2-5H3
InChIKey
LBBMUZVUHRNZDE-UHFFFAOYSA-N
Compound name
di(propan-2-yloxy)-(6-prop-2-enoxypyridazin-3-yl)oxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.09598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10326 174.5
[M+Na]+ 355.08520 180.2
[M-H]- 331.08870 174.0
[M+NH4]+ 350.12980 186.6
[M+K]+ 371.05914 178.5
[M+H-H2O]+ 315.09324 164.1
[M+HCOO]- 377.09418 193.1
[M+CH3COO]- 391.10983 208.8
[M+Na-2H]- 353.07065 172.4
[M]+ 332.09543 182.8
[M]- 332.09653 182.8
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.