CID 11551591

115088-06-7

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄S₂

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2

InChI

InChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2

InChIKey

JSHOVKSMJRQOGY-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8576
Patents: 326.0395 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.04678	171.7
[M+Na]+	349.02872	179.1
[M-H]-	325.03222	175.4
[M+NH4]+	344.07332	185.5
[M+K]+	365.00266	174.6
[M+H-H2O]+	309.03676	164.5
[M+HCOO]-	371.03770	181.8
[M+CH3COO]-	385.05335	201.3
[M+Na-2H]-	347.01417	168.9
[M]+	326.03895	176.4
[M]-	326.04005	176.4

Literature stripe

literature stripe

Patent stripe

patents stripe