CID 83142

13104-29-5

Structural Information

Molecular Formula
C12H14NO4PS2
SMILES
CCOP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H14NO4PS2/c1-3-17-18(19,16-2)20-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,3,8H2,1-2H3
InChIKey
KSJKSFPLERNFRY-UHFFFAOYSA-N
Compound name
2-[[ethoxy(methoxy)phosphinothioyl]sulfanylmethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.0102 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01748 167.2
[M+Na]+ 353.99942 175.9
[M-H]- 330.00292 169.2
[M+NH4]+ 349.04402 184.1
[M+K]+ 369.97336 172.2
[M+H-H2O]+ 314.00746 159.3
[M+HCOO]- 376.00840 183.7
[M+CH3COO]- 390.02405 205.2
[M+Na-2H]- 351.98487 165.5
[M]+ 331.00965 174.9
[M]- 331.01075 174.9
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