CID 83105

Phosphorothioic acid, o,o-dimethyl o-(3-ethyl-4-nitrophenyl) ester

Structural Information

Molecular Formula
C10H14NO5PS
SMILES
CCC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C10H14NO5PS/c1-4-8-7-9(5-6-10(8)11(12)13)16-17(18,14-2)15-3/h5-7H,4H2,1-3H3
InChIKey
ICSZIVRHPGGLMP-UHFFFAOYSA-N
Compound name
(3-ethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

291.03302 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04030 158.7
[M+Na]+ 314.02224 165.4
[M-H]- 290.02574 161.9
[M+NH4]+ 309.06684 174.7
[M+K]+ 329.99618 159.8
[M+H-H2O]+ 274.03028 154.6
[M+HCOO]- 336.03122 183.5
[M+CH3COO]- 350.04687 194.0
[M+Na-2H]- 312.00769 162.4
[M]+ 291.03247 164.1
[M]- 291.03357 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe