CID 200836

Bayer 60738

Structural Information

Molecular Formula
C12H19N2O5PS
SMILES
CCOP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])N(C)C
InChI
InChI=1S/C12H19N2O5PS/c1-5-17-20(21,18-6-2)19-10-7-8-11(14(15)16)12(9-10)13(3)4/h7-9H,5-6H2,1-4H3
InChIKey
OGRGSNPQGHJTHE-UHFFFAOYSA-N
Compound name
5-diethoxyphosphinothioyloxy-N,N-dimethyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.07523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08251 168.6
[M+Na]+ 357.06445 177.8
[M+NH4]+ 352.10905 174.3
[M+K]+ 373.03839 175.0
[M-H]- 333.06795 170.1
[M+Na-2H]- 355.04990 172.1
[M]+ 334.07468 170.4
[M]- 334.07578 170.4
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.