CID 80205

6119-96-6

Structural Information

Molecular Formula
C13H16NO4PS2
SMILES
CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H16NO4PS2/c1-3-17-19(20,18-4-2)21-9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKey
KTZJVUBSCYTBMB-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02585 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03313 174.5
[M+Na]+ 368.01507 183.1
[M+NH4]+ 363.05967 180.7
[M+K]+ 383.98901 176.3
[M-H]- 344.01857 173.6
[M+Na-2H]- 366.00052 175.4
[M]+ 345.02530 176.1
[M]- 345.02640 176.1
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.