CID 90338

24017-20-7

Structural Information

Molecular Formula
C12H14NO3PS2
SMILES
CCP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H14NO3PS2/c1-3-17(18,16-2)19-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,3,8H2,1-2H3
InChIKey
YBKYDCKBUSWFIS-UHFFFAOYSA-N
Compound name
2-[[ethyl(methoxy)phosphinothioyl]sulfanylmethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

315.01526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02254 164.2
[M+Na]+ 338.00448 173.3
[M-H]- 314.00798 166.3
[M+NH4]+ 333.04908 182.0
[M+K]+ 353.97842 169.0
[M+H-H2O]+ 298.01252 156.5
[M+HCOO]- 360.01346 180.5
[M+CH3COO]- 374.02911 203.1
[M+Na-2H]- 335.98993 162.0
[M]+ 315.01471 170.6
[M]- 315.01581 170.6
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

patents stripe