CID 89600516

1351828-03-9

Structural Information

Molecular Formula
C14H16N2O9S
SMILES
C1CC(=O)N(C1=O)OC(=O)CCS(=O)CCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C14H16N2O9S/c17-9-1-2-10(18)15(9)24-13(21)5-7-26(23)8-6-14(22)25-16-11(19)3-4-12(16)20/h1-8H2
InChIKey
XJSVVHDQSGMHAJ-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

388.05765 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06493 182.1
[M+Na]+ 411.04687 187.2
[M-H]- 387.05037 186.1
[M+NH4]+ 406.09147 194.1
[M+K]+ 427.02081 186.9
[M+H-H2O]+ 371.05491 176.2
[M+HCOO]- 433.05585 194.6
[M+CH3COO]- 447.07150 212.6
[M+Na-2H]- 409.03232 175.3
[M]+ 388.05710 188.2
[M]- 388.05820 188.2
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

patents stripe