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 171.5
[M+Na]+ 368.01507 179.8
[M-H]- 344.01857 173.4
[M+NH4]+ 363.05967 187.9
[M+K]+ 383.98901 175.8
[M+H-H2O]+ 328.02311 163.5
[M+HCOO]- 390.02405 187.7
[M+CH3COO]- 404.03970 208.1
[M+Na-2H]- 366.00052 169.4
[M]+ 345.02530 179.6
[M]- 345.02640 179.6
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.