CID 3034914

Hercules 13843

Structural Information

Molecular Formula
C14H17BrNO4PS2
SMILES
CCOP(=S)(OCC)SC(CBr)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H17BrNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
InChIKey
VHZAYCWPUISZRN-UHFFFAOYSA-N
Compound name
2-(2-bromo-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.952 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.95928 179.5
[M+Na]+ 459.94122 190.7
[M-H]- 435.94472 184.0
[M+NH4]+ 454.98582 196.2
[M+K]+ 475.91516 178.4
[M+H-H2O]+ 419.94926 177.7
[M+HCOO]- 481.95020 192.4
[M+CH3COO]- 495.96585 219.4
[M+Na-2H]- 457.92667 178.5
[M]+ 436.95145 205.1
[M]- 436.95255 205.1
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.