CID 123400

Phosphorothioic acid, o-ethyl o-isopropyl o-(4-nitro-m-tolyl) ester

Structural Information

Molecular Formula
C12H18NO5PS
SMILES
CCOP(=S)(OC1=CC(=C(C=C1)[N+](=O)[O-])C)OC(C)C
InChI
InChI=1S/C12H18NO5PS/c1-5-16-19(20,17-9(2)3)18-11-6-7-12(13(14)15)10(4)8-11/h6-9H,5H2,1-4H3
InChIKey
HBMCHNPSLBWODD-UHFFFAOYSA-N
Compound name
ethoxy-(3-methyl-4-nitrophenoxy)-propan-2-yloxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06433 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07161 167.5
[M+Na]+ 342.05355 173.0
[M-H]- 318.05705 170.3
[M+NH4]+ 337.09815 182.2
[M+K]+ 358.02749 167.5
[M+H-H2O]+ 302.06159 163.1
[M+HCOO]- 364.06253 190.6
[M+CH3COO]- 378.07818 200.7
[M+Na-2H]- 340.03900 169.3
[M]+ 319.06378 173.0
[M]- 319.06488 173.0
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.