CID 77321

3734-92-7

Structural Information

Molecular Formula
C13H16NO5PS
SMILES
CCOP(=O)(OCC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H16NO5PS/c1-3-18-20(17,19-4-2)21-9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKey
REXZMTNLSRBELZ-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylsulfanylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.04868 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05596 170.4
[M+Na]+ 352.03790 178.7
[M-H]- 328.04140 172.7
[M+NH4]+ 347.08250 187.2
[M+K]+ 368.01184 176.4
[M+H-H2O]+ 312.04594 162.0
[M+HCOO]- 374.04688 191.9
[M+CH3COO]- 388.06253 206.0
[M+Na-2H]- 350.02335 169.8
[M]+ 329.04813 179.3
[M]- 329.04923 179.3
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.