CID 202403

Hercules 13842

Structural Information

Molecular Formula
C12H13BrNO4PS2
SMILES
COP(=S)(OC)SC(CBr)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H13BrNO4PS2/c1-17-19(20,18-2)21-10(7-13)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3
InChIKey
OBEHAXQUCIQWHH-UHFFFAOYSA-N
Compound name
2-(2-bromo-1-dimethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.9207 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.92798 170.8
[M+Na]+ 431.90992 182.9
[M-H]- 407.91342 175.7
[M+NH4]+ 426.95452 188.6
[M+K]+ 447.88386 171.0
[M+H-H2O]+ 391.91796 169.4
[M+HCOO]- 453.91890 184.4
[M+CH3COO]- 467.93455 214.0
[M+Na-2H]- 429.89537 170.7
[M]+ 408.92015 195.8
[M]- 408.92125 195.8
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.