CID 85148

Stauffer b-5725

Structural Information

Molecular Formula
C13H16NO4PS2
SMILES
CC(C)OP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H16NO4PS2/c1-9(2)18-19(20,17-3)21-8-14-12(15)10-6-4-5-7-11(10)13(14)16/h4-7,9H,8H2,1-3H3
InChIKey
IGLNHDRBNYJMAY-UHFFFAOYSA-N
Compound name
2-[[methoxy(propan-2-yloxy)phosphinothioyl]sulfanylmethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02585 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03313 171.3
[M+Na]+ 368.01507 179.1
[M-H]- 344.01857 173.2
[M+NH4]+ 363.05967 187.6
[M+K]+ 383.98901 175.7
[M+H-H2O]+ 328.02311 163.4
[M+HCOO]- 390.02405 186.4
[M+CH3COO]- 404.03970 208.9
[M+Na-2H]- 366.00052 168.3
[M]+ 345.02530 178.8
[M]- 345.02640 178.8
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.