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

11
Patents

388.05765 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.064926 182.1
[M+Na]+ 411.046868 187.2
[M-H]- 387.050374 186.1
[M+NH4]+ 406.091473 194.1
[M+K]+ 427.020808 186.9
[M+H-H2O]+ 371.054910 176.2
[M+HCOO]- 433.055851 194.6
[M+CH3COO]- 447.071501 212.6
[M+Na-2H]- 409.032316 175.3
[M]+ 388.05710142 188.2
[M]- 388.05819858 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