CID 114414

10577-14-7

Structural Information

Molecular Formula
C12H13ClNO4PS2
SMILES
COP(=S)(OC)SCC(N1C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C12H13ClNO4PS2/c1-17-19(20,18-2)21-7-10(13)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3
InChIKey
SMXIQXAQESMSRT-UHFFFAOYSA-N
Compound name
2-(1-chloro-2-dimethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.97122 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.97850 175.7
[M+Na]+ 387.96044 184.8
[M+NH4]+ 383.00504 182.1
[M+K]+ 403.93438 178.2
[M-H]- 363.96394 174.6
[M+Na-2H]- 385.94589 176.7
[M]+ 364.97067 177.6
[M]- 364.97177 177.6
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.