CID 3039443

4-nitro-2-(trifluoromethyl)phenyl dimethyl phosphorothioate

Structural Information

Molecular Formula
C9H9F3NO5PS
SMILES
COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H9F3NO5PS/c1-16-19(20,17-2)18-8-4-3-6(13(14)15)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKey
CPCQDNIAPLUPKN-UHFFFAOYSA-N
Compound name
dimethoxy-[4-nitro-2-(trifluoromethyl)phenoxy]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9891 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99638 160.5
[M+Na]+ 353.97832 168.0
[M-H]- 329.98182 159.9
[M+NH4]+ 349.02292 174.6
[M+K]+ 369.95226 161.9
[M+H-H2O]+ 313.98636 154.1
[M+HCOO]- 375.98730 181.0
[M+CH3COO]- 390.00295 198.8
[M+Na-2H]- 351.96377 165.0
[M]+ 330.98855 161.4
[M]- 330.98965 161.4
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.