CID 3039439

3-iodo-4-nitrophenyl dimethyl phosphorothionate

Structural Information

Molecular Formula
C8H9INO5PS
SMILES
COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])I
InChI
InChI=1S/C8H9INO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKey
DHRKJGCLGBZBBQ-UHFFFAOYSA-N
Compound name
(3-iodo-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.89838 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.90566 173.8
[M+Na]+ 411.88760 173.8
[M-H]- 387.89110 170.1
[M+NH4]+ 406.93220 185.0
[M+K]+ 427.86154 174.2
[M+H-H2O]+ 371.89564 165.7
[M+HCOO]- 433.89658 193.3
[M+CH3COO]- 447.91223 198.8
[M+Na-2H]- 409.87305 165.1
[M]+ 388.89783 175.3
[M]- 388.89893 175.3
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.