CID 175827

1-(6-nitro-4h-1,3,2-benzodioxaphosphorin-2-yl)pyrrolidine p-sulfide

Structural Information

Molecular Formula
C11H13N2O4PS
SMILES
C1CCN(C1)P2(=S)OCC3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C11H13N2O4PS/c14-13(15)10-3-4-11-9(7-10)8-16-18(19,17-11)12-5-1-2-6-12/h3-4,7H,1-2,5-6,8H2
InChIKey
BGXAXDXMYWQZSN-UHFFFAOYSA-N
Compound name
1-(6-nitro-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.03336 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04064 156.4
[M+Na]+ 323.02258 167.5
[M+NH4]+ 318.06718 165.7
[M+K]+ 338.99652 163.6
[M-H]- 299.02608 162.6
[M+Na-2H]- 321.00803 161.2
[M]+ 300.03281 160.0
[M]- 300.03391 160.0
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.