CID 3057239

73987-23-2

Structural Information

Molecular Formula
C12H16NO4PS2
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CCOP4SCCS4
InChI
InChI=1S/C12H16NO4PS2/c14-11-9-7-1-2-8(17-7)10(9)12(15)13(11)3-4-16-18-19-5-6-20-18/h7-10H,1-6H2
InChIKey
DITQWAVAGVBDFP-UHFFFAOYSA-N
Compound name
2-[2-(1,3,2-dithiaphospholan-2-yloxy)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.02585 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03313 167.8
[M+Na]+ 356.01507 175.8
[M-H]- 332.01857 173.6
[M+NH4]+ 351.05967 190.4
[M+K]+ 371.98901 176.5
[M+H-H2O]+ 316.02311 165.6
[M+HCOO]- 378.02405 182.4
[M+CH3COO]- 392.03970 179.5
[M+Na-2H]- 354.00052 160.4
[M]+ 333.02530 173.2
[M]- 333.02640 173.2
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.