CID 16421

O-ethyl o-(4-nitrophenyl) phenylphosphonothioate

Structural Information

Molecular Formula
C14H14NO4PS
SMILES
CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChIKey
AIGRXSNSLVJMEA-UHFFFAOYSA-N
Compound name
ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

116
References

6544
Patents

323.03812 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04540 168.5
[M+Na]+ 346.02734 173.8
[M-H]- 322.03084 174.2
[M+NH4]+ 341.07194 182.4
[M+K]+ 362.00128 166.4
[M+H-H2O]+ 306.03538 162.7
[M+HCOO]- 368.03632 193.2
[M+CH3COO]- 382.05197 198.7
[M+Na-2H]- 344.01279 172.7
[M]+ 323.03757 170.7
[M]- 323.03867 170.7
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