CID 3039446

Brn 2002726

Structural Information

Molecular Formula
C8H8Cl2NO5PS
SMILES
COP(=S)(OC)OC1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H8Cl2NO5PS/c1-14-17(18,15-2)16-5-3-6(9)8(11(12)13)7(10)4-5/h3-4H,1-2H3
InChIKey
OVKSLBFRJXAIOM-UHFFFAOYSA-N
Compound name
(3,5-dichloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.93108 157.5
[M+Na]+ 353.91302 166.2
[M-H]- 329.91652 160.9
[M+NH4]+ 348.95762 173.4
[M+K]+ 369.88696 158.7
[M+H-H2O]+ 313.92106 156.5
[M+HCOO]- 375.92200 173.4
[M+CH3COO]- 389.93765 197.4
[M+Na-2H]- 351.89847 160.9
[M]+ 330.92325 165.5
[M]- 330.92435 165.5
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.